lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIKey: BQJCRHHNABKAKU-KBQPJGBKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 60 mins
Measurement: EC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 285.34, ALogP 1.2, HBA 4, HBD 2, PSA 52.93, QED 0.7
Compound (SMILES): O=C1c2ccccc2CCCN1CCN1CCC(Oc2ccccc2)CC1
InChIKey: MNVGCGWAAOGMBS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity at human cloned 5-hydroxytryptamine 2A receptor.
Measurement: Ki = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 364.49, ALogP 3.62, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): Fc1cccc(N2CCNCC2)c1
InChIKey: KIFCSMQTGWVMOD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against rat Dopamine receptor D2.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 180.23, ALogP 1.24, HBA 2, HBD 1, PSA 15.27, QED 0.7
Compound (SMILES): N#Cc1ccccc1N1CCNCC1
InChIKey: FRICBZWJFIRJOB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against rat Dopamine receptor D2.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 187.25, ALogP 0.97, HBA 3, HBD 1, PSA 39.06, QED 0.71
Compound (SMILES): CCc1ccccc1N1CCNCC1
InChIKey: LMQFWBCKQMNEEH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against rat Dopamine receptor D2.
Measurement: Ki = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 190.29, ALogP 1.66, HBA 2, HBD 1, PSA 15.27, QED 0.76
Compound (SMILES): C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O
InChIKey: SGOIRFVFHAKUTI-ZCFIWIBFSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to ternary complex of HIV1 reverse transcriptase with primer/template in presence of dCTP substrate
Measurement: Kd = 3200 nM (pChEMBL 5.5)
Descriptors: MW 287.22, ALogP -0.05, HBA 7, HBD 3, PSA 136.38, QED 0.65
Compound (SMILES): Fc1ccccc1N1CCNCC1
InChIKey: IVTZRJKKXSKXKO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against rat Dopamine receptor D2.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 180.23, ALogP 1.24, HBA 2, HBD 1, PSA 15.27, QED 0.7
Compound (SMILES): Cc1ccc(OC2CCN(CCN3CCCc4ccccc4C3=O)CC2)cc1
InChIKey: RUASDIGOQCCMGT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity at human cloned 5-hydroxytryptamine 2A receptor.
Measurement: Ki = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 378.52, ALogP 3.93, HBA 3, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): O=C1c2ccccc2CCCN1CCN1CCC(Oc2ccc(Cl)cc2)CC1
InChIKey: ZEPGFLMTNATXHY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity at human cloned 5-hydroxytryptamine 2A receptor.
Measurement: Ki = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 398.93, ALogP 4.27, HBA 3, HBD 0, PSA 32.78, QED 0.75
Compound (SMILES): O=C1c2ccccc2CCCN1CCN1CCC(n2c(=O)oc3ccccc32)CC1
InChIKey: ZJZWZRUFZGPXBV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity at human cloned 5-hydroxytryptamine 2A receptor.
Measurement: Ki = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 405.5, ALogP 3.32, HBA 5, HBD 0, PSA 58.69, QED 0.67
Compound (SMILES): COc1ccc(/C=C(\C)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1O
InChIKey: ZCMJTMRUBOCGSY-XYOKQWHBSA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Concentration required for 50% inhibition of tubulin polymerization
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 358.39, ALogP 3.71, HBA 6, HBD 1, PSA 74.22, QED 0.6
Compound (SMILES): CC(C)c1ccccc1N1CCNCC1
InChIKey: JQQVFOBGUYOMQP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against rat Dopamine receptor D2.
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 204.32, ALogP 2.22, HBA 2, HBD 1, PSA 15.27, QED 0.79
Compound (SMILES): Clc1ccccc1N1CCNCC1
InChIKey: PWZDJIUQHUGFRJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity determined in radioreceptor binding assay against dopamine receptor D2
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 196.68, ALogP 1.75, HBA 2, HBD 1, PSA 15.27, QED 0.74
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCN2CCCc3ccccc3C2=O)CC1
InChIKey: IFHZUAXQKZPJMR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity at human cloned 5-hydroxytryptamine 2A receptor.
Measurement: Ki = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 394.49, ALogP 3.81, HBA 3, HBD 0, PSA 40.62, QED 0.72
Compound (SMILES): COc1ccc(OC)c(C(=O)/C(C)=C/c2ccc(N(C)C)cc2)c1
InChIKey: AJMWJDGKNKNYEW-WYMLVPIESA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Concentration required for 50% inhibition of tubulin polymerization
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 325.41, ALogP 4.06, HBA 4, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): CC(C)Oc1ccc(Cc2ccc(NC3=NCCN3)cc2)cc1
InChIKey: GYYRMJMXXLJZAB-UHFFFAOYSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: FPR3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.41, ALogP 3.44, HBA 4, HBD 2, PSA 45.65, QED 0.89
Compound (SMILES): O=C1c2ccccc2CCCN1CCN1CCC(n2c(O)nc3cc(F)ccc32)CC1
InChIKey: KOTITFQGTVUMBT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity at human cloned 5-hydroxytryptamine 2A receptor.
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 422.5, ALogP 3.61, HBA 5, HBD 1, PSA 61.6, QED 0.7
Compound (SMILES): CCCCc1cn([C@H]2[C@H](C)CCC[C@@H]2C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)nc1
InChIKey: GBXQWPCVQAHRBS-WAQNLRHXSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin AT1 receptor
Measurement: Kd = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 485.64, ALogP 5.28, HBA 7, HBD 1, PSA 94.28, QED 0.37
Compound (SMILES): CCOc1ccc2c(c1)c(CCNC(=O)C1CC1)c1n2Cc2ccccc2-1
InChIKey: WDGNSQUDIFRDFN-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards recombinant human melatonin receptor type 1B expressed in NIH 3T3 cells using 2-[121I]iodomelatonin radioligand binding assay
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 360.46, ALogP 4.14, HBA 3, HBD 1, PSA 43.26, QED 0.56
Compound (SMILES): CC(=O)NCCc1c2n(c3ccccc13)CCc1ccccc1-2
InChIKey: SJGFLRLQFAWIKZ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards recombinant human melatonin receptor type 1B expressed in NIH 3T3 cells using 2-[121I]iodomelatonin radioligand binding assay
Measurement: Ki = 36.3 nM (pChEMBL 7.440000057220459)
Descriptors: MW 304.39, ALogP 3.54, HBA 2, HBD 1, PSA 34.03, QED 0.79
Compound (SMILES): CC(=O)NCCc1c2n(c3ccc(Cl)cc13)Cc1ccccc1-2
InChIKey: HYTINUZZRXFLRJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards recombinant human melatonin receptor type 1B expressed in NIH 3T3 cells using 2-[121I]iodomelatonin radioligand binding assay
Measurement: Ki = 33.9 nM (pChEMBL 7.46999979019165)
Descriptors: MW 324.81, ALogP 4, HBA 2, HBD 1, PSA 34.03, QED 0.61
Compound (SMILES): COc1cc(C(=O)/C=C/c2ccc3c(c2)OCO3)cc(OC)c1OC
InChIKey: JGVTZQYRMQWZQO-GQCTYLIASA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.35, ALogP 3.34, HBA 6, HBD 0, PSA 63.22, QED 0.59
Compound (SMILES): Cc1ccccc1N1CCNCC1
InChIKey: WICKLEOONJPMEQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against rat Dopamine receptor D2.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 176.26, ALogP 1.4, HBA 2, HBD 1, PSA 15.27, QED 0.7
Compound (SMILES): CCCCCCc1c(O)noc1C[C@H](N)C(=O)O
InChIKey: OKJBLHIYOWSQDJ-VIFPVBQESA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 256.3, ALogP 1.46, HBA 5, HBD 3, PSA 109.58, QED 0.61
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: OROGSEYTTFOCAN-DNJOTXNNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity against cloned human Opioid receptor kappa 1 expressed in HEK 293S cells
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 299.37, ALogP 1.5, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): COc1ccc2c(c1)c(CCNC(C)=O)c1n2CCCc2ccccc2-1
InChIKey: YUAFEPINEYDDKA-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards recombinant human melatonin receptor type 1B expressed in NIH 3T3 cells using 2-[121I]iodomelatonin radioligand binding assay
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 348.45, ALogP 3.94, HBA 3, HBD 1, PSA 43.26, QED 0.78
Compound (SMILES): O=C1c2ccccc2CCCN1CCN1CCC(n2c(O)nc3ccccc32)CC1
InChIKey: QAQLYIRXFCWTPS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity at human cloned 5-hydroxytryptamine 2A receptor.
Measurement: Ki < 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 404.51, ALogP 3.47, HBA 5, HBD 1, PSA 61.6, QED 0.72
Compound (SMILES): FC(F)(F)c1cccc(N2CCNCC2)c1
InChIKey: KKIMDKMETPPURN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Inhibitory activity against 5-hydroxytryptamine 1B receptor of rat cortex using [3H]5-HT
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 230.23, ALogP 2.12, HBA 2, HBD 1, PSA 15.27, QED 0.79
Compound (SMILES): O=C(NCCc1c2n(c3ccccc13)CCc1ccccc1-2)C1CCC1
InChIKey: FJXNRHKWTUEPTK-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards recombinant human melatonin receptor type 1B expressed in NIH 3T3 cells using 2-[121I]iodomelatonin radioligand binding assay
Measurement: Ki = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 344.46, ALogP 4.32, HBA 2, HBD 1, PSA 34.03, QED 0.75
Compound (SMILES): Cc1cc([C@@H]2CCCN2C)on1
InChIKey: ILLGYRJAYAAAEW-QMMMGPOBSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Compound was evaluated for functional potencies and efficacies at human Nicotinic acetylcholine receptor subtype IMR-32 (ganglionic)
Measurement: EC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 166.22, ALogP 1.75, HBA 3, HBD 0, PSA 29.27, QED 0.64
Compound (SMILES): CCCc1ccccc1N1CCNCC1
InChIKey: FHIDPEUFJOUCRS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against rat Dopamine receptor D2.
Measurement: Ki = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 204.32, ALogP 2.05, HBA 2, HBD 1, PSA 15.27, QED 0.81
Compound (SMILES): CCCCc1ccccc1N1CCNCC1
InChIKey: XJZVCNGBKRTGFO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against rat Dopamine receptor D2.
Measurement: Ki = 841 nM (pChEMBL 6.079999923706055)
Descriptors: MW 218.34, ALogP 2.44, HBA 2, HBD 1, PSA 15.27, QED 0.83
Compound (SMILES): CCOc1ccccc1N1CCNCC1
InChIKey: FBQIUSDQWOLCNY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against rat Dopamine receptor D2.
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 206.29, ALogP 1.49, HBA 3, HBD 1, PSA 24.5, QED 0.81
Compound (SMILES): CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: ZPEIMTDSQAKGNT-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of mmLDL-stimulated acid sphingomyelinase in human PBMC lysates using 3H-sphingomyelin as substrate preincubated for 30 mins followed by mmLDL stimulation measured after 2 hrs by HPLC method
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 318.87, ALogP 4.89, HBA 3, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CC(C)Oc1ccccc1N1CCNCC1
InChIKey: QJULELIONYLITF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against rat Dopamine receptor D2.
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 220.32, ALogP 1.88, HBA 3, HBD 1, PSA 24.5, QED 0.84
Compound (SMILES): CCCC(=O)NCCc1c2n(c3ccccc13)CCc1ccccc1-2
InChIKey: SIJMNWHGPOVPLN-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards recombinant human melatonin receptor type 1B expressed in NIH 3T3 cells using 2-[121I]iodomelatonin radioligand binding assay
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 332.45, ALogP 4.32, HBA 2, HBD 1, PSA 34.03, QED 0.74
Compound (SMILES): CCCCc1cn(CCCC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: JYOGXGMOSXSRMV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin AT1 receptor
Measurement: Kd = 2.239 nM (pChEMBL 8.649999618530273)
Descriptors: MW 430.56, ALogP 4.69, HBA 6, HBD 1, PSA 81.39, QED 0.4
Compound (SMILES): CCCCc1cn(CCCC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)nc1
InChIKey: MIKRUZGZQMVMAG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin AT1 receptor
Measurement: Kd = 2.089 nM (pChEMBL 8.680000305175781)
Descriptors: MW 431.54, ALogP 4.08, HBA 7, HBD 1, PSA 94.28, QED 0.41
Compound (SMILES): CN1CCC[C@@H]1c1cccnc1
InChIKey: SNICXCGAKADSCV-SNVBAGLBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAChR in rat cerebral cortex
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): CCOc1ccc2c(c1)c(CCNC(C)=O)c1n2Cc2ccccc2-1
InChIKey: LSWRLJBFCSSIGO-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards recombinant human melatonin receptor type 1B expressed in NIH 3T3 cells using 2-[121I]iodomelatonin radioligand binding assay
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 334.42, ALogP 3.75, HBA 3, HBD 1, PSA 43.26, QED 0.6
Compound (SMILES): CNCCCN1c2ccccc2CCc2ccccc21
InChIKey: HCYAFALTSJYZDH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin reuptake in rat whole brains without cerebellum
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 266.39, ALogP 3.53, HBA 2, HBD 1, PSA 15.27, QED 0.85
Compound (SMILES): O=C(c1ccc(Cl)cc1)C1CCN(CCN2CCCc3ccccc3C2=O)CC1
InChIKey: LFTBPJZZBDUQEW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity at human cloned 5-hydroxytryptamine 2A receptor.
Measurement: Ki = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 410.95, ALogP 4.32, HBA 3, HBD 0, PSA 40.62, QED 0.69
Compound (SMILES): O=C(NCCc1c2n(c3ccccc13)CCCc1ccccc1-2)C1CCC1
InChIKey: QOHNNZMJRQJDJV-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards recombinant human melatonin receptor type 1B expressed in NIH 3T3 cells using 2-[121I]iodomelatonin radioligand binding assay
Measurement: Ki = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 358.49, ALogP 4.71, HBA 2, HBD 1, PSA 34.03, QED 0.72
Compound (SMILES): O=C(NCCc1c2n(c3ccccc13)CCCc1ccccc1-2)C1CC1
InChIKey: RAODIKBVAJWZCA-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards recombinant human melatonin receptor type 1B expressed in NIH 3T3 cells using 2-[121I]iodomelatonin radioligand binding assay
Measurement: Ki = 52.5 nM (pChEMBL 7.28000020980835)
Descriptors: MW 344.46, ALogP 4.32, HBA 2, HBD 1, PSA 34.03, QED 0.75
Compound (SMILES): CCC(=O)NCCc1c2n(c3ccccc13)CCc1ccccc1-2
InChIKey: KPTVGTVZFPGOHS-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards recombinant human melatonin receptor type 1B expressed in NIH 3T3 cells using 2-[121I]iodomelatonin radioligand binding assay
Measurement: Ki = 9.33 nM (pChEMBL 8.029999732971191)
Descriptors: MW 318.42, ALogP 3.93, HBA 2, HBD 1, PSA 34.03, QED 0.78
Compound (SMILES): Cc1c(C(=O)NCCCO)cnn1-c1nc(-c2cccc(C(F)(F)F)c2)cs1
InChIKey: HOFGTYCLOKDAES-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA-1 mediated HL60 cell adhesion to ICAM-1
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 410.42, ALogP 3.44, HBA 6, HBD 2, PSA 80.04, QED 0.61
Compound (SMILES): O=C1CC(c2ccccc2)Oc2ccccc21
InChIKey: ZONYXWQDUYMKFB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against human adenosine A3 receptor in HEK293 cells using [125I]AB-MECA 21680 radioligand.
Measurement: Ki = 50100 nM (pChEMBL 4.300000190734863)
Descriptors: MW 224.26, ALogP 3.39, HBA 2, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2ccoc2c1
InChIKey: MHPMXTGKTXJIDI-IBGZPJMESA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: In vitro binding affinity towards human alpha-2B adrenergic receptor using [3H]rauwolscine
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 349.47, ALogP 5.04, HBA 3, HBD 0, PSA 25.61, QED 0.62
Compound (SMILES): CCOc1ccc2c(c1)c(CCNC(=O)C1CC1)c1n2CCCc2ccccc2-1
InChIKey: IYCDWLAUDJBQJO-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards recombinant human melatonin receptor type 1B expressed in NIH 3T3 cells using 2-[121I]iodomelatonin radioligand binding assay
Measurement: Ki = 85.1 nM (pChEMBL 7.070000171661377)
Descriptors: MW 388.51, ALogP 4.72, HBA 3, HBD 1, PSA 43.26, QED 0.66
Compound (SMILES): CCCC(=O)NCCc1c2n(c3ccc(OCC)cc13)CCCc1ccccc1-2
InChIKey: LVVTVHRBOLZRJU-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards recombinant human melatonin receptor type 1B expressed in NIH 3T3 cells using 2-[121I]iodomelatonin radioligand binding assay
Measurement: Ki = 6.46 nM (pChEMBL 8.1899995803833)
Descriptors: MW 390.53, ALogP 5.11, HBA 3, HBD 1, PSA 43.26, QED 0.61
Compound (SMILES): N#Cc1cc2c(cc1[N+](=O)[O-])=NC(=O)C(=O)N=2
InChIKey: IAWXTSMHXFRLQR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Antagonism on GLUK5 containing kainate induced depolarization of isolated neonatal rat dorsal root C-fibers
Measurement: Kd = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 230.14, ALogP -1.23, HBA 5, HBD 0, PSA 125.79, QED 0.34
Compound (SMILES): CCC1(c2ccc(N)cc2)CCC(=O)NC1=O
InChIKey: ROBVIMPUHSLWNV-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of estrogen production in hamster ovarian tissue
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 232.28, ALogP 1.35, HBA 3, HBD 2, PSA 72.19, QED 0.6
Compound (SMILES): CCCC(=O)NCCc1c2n(c3ccc(OCC)cc13)Cc1ccccc1-2
InChIKey: WQPZDBLTIVLBKS-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards recombinant human melatonin receptor type 1B expressed in NIH 3T3 cells using 2-[121I]iodomelatonin radioligand binding assay
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 362.47, ALogP 4.53, HBA 3, HBD 1, PSA 43.26, QED 0.52
Compound (SMILES): CCOc1ccc2c(c1)c(CCNC(=O)CC)c1n2Cc2ccccc2-1
InChIKey: WEZWICCILFMSRN-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards recombinant human melatonin receptor type 1B expressed in NIH 3T3 cells using 2-[121I]iodomelatonin radioligand binding assay
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 348.45, ALogP 4.14, HBA 3, HBD 1, PSA 43.26, QED 0.57
Compound (SMILES): COc1ccc2c(c1)c(CCNC(=O)C1CC1)c1n2CCCc2ccccc2-1
InChIKey: WUEZMAPOIUWNBE-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards recombinant human melatonin receptor type 1B expressed in NIH 3T3 cells using 2-[121I]iodomelatonin radioligand binding assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 374.48, ALogP 4.33, HBA 3, HBD 1, PSA 43.26, QED 0.72
Compound (SMILES): CC(=O)NCCc1c2n(c3ccccc13)Cc1ccccc1-2
InChIKey: LMEAPMOUSUWWKF-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards recombinant human melatonin receptor type 1B expressed in NIH 3T3 cells using 2-[121I]iodomelatonin radioligand binding assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 290.37, ALogP 3.35, HBA 2, HBD 1, PSA 34.03, QED 0.62
Compound (SMILES): Cc1noc2c(-c3ccccc3)nn(CCCN3CCN(c4cccc(Cl)c4)CC3)c(=O)c12
InChIKey: NKYYDZOPTBYOLZ-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]noradrenaline uptake in Sprague-Dawley rat brain synaptosomes
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 463.97, ALogP 4.23, HBA 7, HBD 0, PSA 67.4, QED 0.43
Compound (SMILES): CCCC(=O)NCCc1c2n(c3ccc(OC)cc13)CCCc1ccccc1-2
InChIKey: SPIFQXPRSJKRAO-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards recombinant human melatonin receptor type 1B expressed in NIH 3T3 cells using 2-[121I]iodomelatonin radioligand binding assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 376.5, ALogP 4.72, HBA 3, HBD 1, PSA 43.26, QED 0.68
Compound (SMILES): CCCCCCCOc1ccc(CC[C@](C)(N)CO)cc1
InChIKey: ITJCKQTXCLGXHE-SFHVURJKSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR/ABL1 (unknown origin) expressed in mouse Ba/F3 cells assessed as BCR-ABL1-mediated cell proliferation
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 293.45, ALogP 3.68, HBA 3, HBD 2, PSA 55.48, QED 0.61
Compound (SMILES): CCC(=O)NCCc1c2n(c3ccccc13)Cc1ccccc1-2
InChIKey: CNNNRHUYINPODV-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards recombinant human melatonin receptor type 1B expressed in NIH 3T3 cells using 2-[121I]iodomelatonin radioligand binding assay
Measurement: Ki = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 304.39, ALogP 3.74, HBA 2, HBD 1, PSA 34.03, QED 0.61
Compound (SMILES): CCC(=O)NCCc1c2n(c3ccc(OC)cc13)CCCc1ccccc1-2
InChIKey: DZFOJFGHLBCJNN-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards recombinant human melatonin receptor type 1B expressed in NIH 3T3 cells using 2-[121I]iodomelatonin radioligand binding assay
Measurement: Ki = 1.41 nM (pChEMBL 8.850000381469727)
Descriptors: MW 362.47, ALogP 4.33, HBA 3, HBD 1, PSA 43.26, QED 0.73
Compound (SMILES): CC(=O)NCCc1c2n(c3ccc(Cl)cc13)CCCc1ccccc1-2
InChIKey: GIFNVPVMIDLSAU-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards recombinant human melatonin receptor type 1B expressed in NIH 3T3 cells using 2-[121I]iodomelatonin radioligand binding assay
Measurement: Ki = 5.01 nM (pChEMBL 8.300000190734863)
Descriptors: MW 352.87, ALogP 4.59, HBA 2, HBD 1, PSA 34.03, QED 0.73
Compound (SMILES): CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIKey: TXUZVZSFRXZGTL-QPLCGJKRSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 387.52, ALogP 5.7, HBA 3, HBD 1, PSA 32.7, QED 0.5
Compound (SMILES): COc1ccc2c(c1)OC(c1ccccc1)CC2=O
InChIKey: VYESEQLQFXUROZ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 80352.61 nM (pChEMBL 4.090000152587891)
Descriptors: MW 254.28, ALogP 3.4, HBA 3, HBD 0, PSA 35.53, QED 0.82
Compound (SMILES): O=C(NCCc1c2n(c3ccccc13)Cc1ccccc1-2)C1CCC1
InChIKey: PBLQMUWYHXUZGY-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards recombinant human melatonin receptor type 1B expressed in NIH 3T3 cells using 2-[121I]iodomelatonin radioligand binding assay
Measurement: Ki = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 330.43, ALogP 4.13, HBA 2, HBD 1, PSA 34.03, QED 0.6
Compound (SMILES): COc1ccc2c(c1)c(CCNC(C)=O)c1n2Cc2ccccc2-1
InChIKey: SNPPPSAUVCVWEJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards recombinant human melatonin receptor type 1B expressed in NIH 3T3 cells using 2-[121I]iodomelatonin radioligand binding assay
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 320.39, ALogP 3.36, HBA 3, HBD 1, PSA 43.26, QED 0.63
Compound (SMILES): CCC(=O)NCCc1c2n(c3ccc(OC)cc13)Cc1ccccc1-2
InChIKey: NPFXRLZZJCWNFC-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards recombinant human melatonin receptor type 1B expressed in NIH 3T3 cells using 2-[121I]iodomelatonin radioligand binding assay
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 334.42, ALogP 3.75, HBA 3, HBD 1, PSA 43.26, QED 0.6
Compound (SMILES): CCCC(=O)NCCc1c2n(c3ccccc13)CCCc1ccccc1-2
InChIKey: GOOKZDQLEREWES-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards recombinant human melatonin receptor type 1B expressed in NIH 3T3 cells using 2-[121I]iodomelatonin radioligand binding assay
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 346.47, ALogP 4.71, HBA 2, HBD 1, PSA 34.03, QED 0.71
Compound (SMILES): CCC(=O)NCCc1c2n(c3ccccc13)CCCc1ccccc1-2
InChIKey: SZPRDSDTKCPKRF-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards recombinant human melatonin receptor type 1B expressed in NIH 3T3 cells using 2-[121I]iodomelatonin radioligand binding assay
Measurement: Ki = 45.7 nM (pChEMBL 7.340000152587891)
Descriptors: MW 332.45, ALogP 4.32, HBA 2, HBD 1, PSA 34.03, QED 0.76
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc(C(=O)OCc2cc(=O)c(OC(=O)C(C)(C)C)co2)c(OC(=O)C(C)(C)C)c1
InChIKey: GJIUOAJONOOFSO-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity towards human leukocyte elastase at 10e-7 M
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 530.57, ALogP 4.85, HBA 10, HBD 0, PSA 135.41, QED 0.38
Compound (SMILES): O=C(NCCc1c2n(c3ccccc13)Cc1ccccc1-2)C1CC1
InChIKey: LAODNRUWZWDSDS-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards recombinant human melatonin receptor type 1B expressed in NIH 3T3 cells using 2-[121I]iodomelatonin radioligand binding assay
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 316.4, ALogP 3.74, HBA 2, HBD 1, PSA 34.03, QED 0.61
Compound (SMILES): COc1ccc2c(c1)c(CCNC(=O)C1CC1)c1n2Cc2ccccc2-1
InChIKey: RSXSZGMKXCZSIW-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards recombinant human melatonin receptor type 1B expressed in NIH 3T3 cells using 2-[121I]iodomelatonin radioligand binding assay
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 346.43, ALogP 3.75, HBA 3, HBD 1, PSA 43.26, QED 0.6
Compound (SMILES): COc1cccc2c1CCCC2CN(C)CCc1ccc2c(c1)OCO2
InChIKey: MHXINXPTKUQZKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition constant against 5-hydroxytryptamine 1A receptor
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 353.46, ALogP 4.02, HBA 4, HBD 0, PSA 30.93, QED 0.78
Compound (SMILES): CC(=O)NCCc1c2n(c3ccccc13)CCCc1ccccc1-2
InChIKey: SQWIKCSPBXUBNY-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards recombinant human melatonin receptor type 1B expressed in NIH 3T3 cells using 2-[121I]iodomelatonin radioligand binding assay
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 318.42, ALogP 3.93, HBA 2, HBD 1, PSA 34.03, QED 0.78
Compound (SMILES): CCOc1ccc2c(c1)c(CCNC(=O)CC)c1n2CCCc2ccccc2-1
InChIKey: WUBIXKRGXDVHCT-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards recombinant human melatonin receptor type 1B expressed in NIH 3T3 cells using 2-[121I]iodomelatonin radioligand binding assay
Measurement: Ki = 21.9 nM (pChEMBL 7.659999847412109)
Descriptors: MW 376.5, ALogP 4.72, HBA 3, HBD 1, PSA 43.26, QED 0.68
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc(C(=O)c2ccc(OC(=O)C(C)(C)C)cc2OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1
InChIKey: DETJDJKUOCMVDN-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity towards human leukocyte elastase at 10e-8 M
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 582.69, ALogP 6.72, HBA 9, HBD 0, PSA 122.27, QED 0.21
Compound (SMILES): O=C([O-])c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)[O-])cc(=O)c34)cccc2o1.[Na+].[Na+]
InChIKey: VLARUOGDXDTHEH-UHFFFAOYSA-L
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 468.37, ALogP 2.11, HBA 9, HBD 3, PSA 173.71, QED 0.35
Compound (SMILES): CCOc1ccc2c(c1)c(CCNC(C)=O)c1n2CCCc2ccccc2-1
InChIKey: LSOOMCMGDGTXLB-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards recombinant human melatonin receptor type 1B expressed in NIH 3T3 cells using 2-[121I]iodomelatonin radioligand binding assay
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 362.47, ALogP 4.33, HBA 3, HBD 1, PSA 43.26, QED 0.73
Compound (SMILES): COc1ccc2c(c1)c(CCNC(=O)C1CCC1)c1n2CCCc2ccccc2-1
InChIKey: IEQGPSPMEXPVGQ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards recombinant human melatonin receptor type 1B expressed in NIH 3T3 cells using 2-[121I]iodomelatonin radioligand binding assay
Measurement: Ki = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 388.51, ALogP 4.72, HBA 3, HBD 1, PSA 43.26, QED 0.69
Compound (SMILES): COc1ccc2c(c1)c(CCNC(=O)C1CCC1)c1n2CCc2ccccc2-1
InChIKey: DTJHXENDOIJUBL-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards recombinant human melatonin receptor type 1B expressed in NIH 3T3 cells using 2-[121I]iodomelatonin radioligand binding assay
Measurement: Ki = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 374.48, ALogP 4.33, HBA 3, HBD 1, PSA 43.26, QED 0.72
Compound (SMILES): CCCC(=O)NCCc1c2n(c3ccc(OC)cc13)CCc1ccccc1-2
InChIKey: QCRRNTLOOBOZSX-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards recombinant human melatonin receptor type 1B expressed in NIH 3T3 cells using 2-[121I]iodomelatonin radioligand binding assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 362.47, ALogP 4.33, HBA 3, HBD 1, PSA 43.26, QED 0.71
Compound (SMILES): CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-OZXSUGGESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human Cyp3A4 using testosterone as substrate by LC-MS/MS analysis
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): CCC(=O)NCCc1c2n(c3ccc(OC)cc13)CCc1ccccc1-2
InChIKey: UOIQMQBKLGFZQA-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity to human MT2 receptor assessed as inhibition constant
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 348.45, ALogP 3.94, HBA 3, HBD 1, PSA 43.26, QED 0.76
Compound (SMILES): CCC(CC1CNc2nc(N)nc(N)c2N1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: BPVKTBUBZOBDHE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Compound was evaluated for the inhibition of dihydrofolate reductase (DHFR) derived from Chicken liver
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 471.52, ALogP 1.48, HBA 9, HBD 7, PSA 205.58, QED 0.26
Compound (SMILES): CCCC(=O)NCCc1c2n(c3ccccc13)Cc1ccccc1-2
InChIKey: BQCYDDRANOAMHI-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards recombinant human melatonin receptor type 1B expressed in NIH 3T3 cells using 2-[121I]iodomelatonin radioligand binding assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 318.42, ALogP 4.13, HBA 2, HBD 1, PSA 34.03, QED 0.59
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc(C(=O)c2ccc(OC(=O)C(C)(C)C)cc2)cc1
InChIKey: KTYGBVWDYRYTSS-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity towards human leukocyte elastase at 10e-8 M
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 382.46, ALogP 4.82, HBA 5, HBD 0, PSA 69.67, QED 0.43
Compound (SMILES): COc1ccc2c(c1)c(CCNC(C)=O)c1n2CCc2ccccc2-1
InChIKey: YJUIMSHUKZPSNN-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity to human MT2 receptor assessed as inhibition constant
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 334.42, ALogP 3.55, HBA 3, HBD 1, PSA 43.26, QED 0.79
Compound (SMILES): CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
InChIKey: WHTVZRBIWZFKQO-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: Inhibitory activity against beta-hematin formation
Measurement: IC50 = 76.5 nM (pChEMBL 7.119999885559082)
Descriptors: MW 319.88, ALogP 4.81, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): COC(=O)[C@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2CC[C@@H]1O
InChIKey: BLGXFZZNTVWLAY-DIRVCLHFSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity against Alpha-1D adrenergic receptor, from rat clones.
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 354.45, ALogP 2.65, HBA 4, HBD 2, PSA 65.56, QED 0.77
Compound (SMILES): CCC(CC1=Nc2c(N)nc(N)nc2NC1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: UWJVCMUANRKMFF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Compound was evaluated for the inhibition of dihydrofolate reductase (DHFR) derived from Chicken liver
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 469.5, ALogP 1.77, HBA 9, HBD 6, PSA 205.91, QED 0.3
Compound (SMILES): O=C(c1ccccc1)c1ccc(OC(=O)C2CCCCC2)cc1
InChIKey: WPAUFFLEIDRADM-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 308.38, ALogP 4.4, HBA 3, HBD 0, PSA 43.37, QED 0.48
Compound (SMILES): CCCC(=O)NCCc1c2n(c3ccc(OC)cc13)Cc1ccccc1-2
InChIKey: RQYIUGOJQFWLAZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 348.45, ALogP 4.14, HBA 3, HBD 1, PSA 43.26, QED 0.57
Compound (SMILES): CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: FSIRXIHZBIXHKT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Compound was evaluated for the inhibition of dihydrofolate reductase (DHFR) derived from Chicken liver
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 467.49, ALogP 1.37, HBA 9, HBD 5, PSA 207.3, QED 0.29
Compound (SMILES): CC(=O)C(NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: GWFHOHKMCMFHTL-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]-MePhe7-NKB from human NK3 receptor expressed in CHO cells after 90 mins by gamma counting
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 380.45, ALogP 4.96, HBA 3, HBD 1, PSA 59.06, QED 0.53
Compound (SMILES): CCC(NC(=O)c1c(OC)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: DDBBEPOXFYJCCQ-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity towards cloned human Tachykinin receptor 3 (hNK-3) expressed in CHO cells using [125I][MePhe7]-NKB
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 396.49, ALogP 5.79, HBA 3, HBD 1, PSA 51.22, QED 0.45
Compound (SMILES): CC[C@@H](NC(=O)c1c(O)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: BIAVGWDGIJKWRM-HXUWFJFHSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards cloned human Tachykinin receptor 2 (hNK-2) expressed in CHO cells using [125I][MePhe7]-NKB
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 382.46, ALogP 5.49, HBA 3, HBD 2, PSA 62.22, QED 0.48
Compound (SMILES): Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1
InChIKey: AHOUBRCZNHFOSL-YOEHRIQHSA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15835
Assay: Inhibition of GRK1 (unknown origin) using tubulin as substrate by SDS-PAGE method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.37, ALogP 3.33, HBA 4, HBD 1, PSA 39.72, QED 0.93
Compound (SMILES): c1ccc2cc(CC3=NCCN3)ccc2c1
InChIKey: VIXRKFBKWOHVBR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 210.28, ALogP 2.38, HBA 2, HBD 1, PSA 24.39, QED 0.81
Compound (SMILES): CC[C@@H](NC(=O)c1c(CN(C)C)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: SRCSBMBYPRHSJZ-XMMPIXPASA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards cloned human Tachykinin receptor 2 (hNK-2) expressed in CHO cells using [125I][MePhe7]-NKB
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 423.56, ALogP 5.84, HBA 3, HBD 1, PSA 45.23, QED 0.41
Compound (SMILES): COC1(C2=NCCN2)COc2ccccc2O1
InChIKey: HQGWKNGAKBPTBX-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RS79948-197 from human recombinant adrenergic alpha2B receptor expressed in CHO cells
Measurement: Ki = 1.622 nM (pChEMBL 8.789999961853027)
Descriptors: MW 234.25, ALogP 0.8, HBA 5, HBD 1, PSA 52.08, QED 0.82
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2ccc(CN3CCCCC3=O)cc2)CC1
InChIKey: AQMSXOSMVXZSPU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor of rat brain synaptosomal preparations
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 421.59, ALogP 4.31, HBA 4, HBD 0, PSA 36.02, QED 0.67
Compound (SMILES): COC(=O)[C@H](NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: IUMQXQJZIHWLIN-HSZRJFAPSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding Affinity of [125I]NKA towards Tachykinin receptor 2-CHO cell membranes (n=3-8)
Measurement: Ki = 8333 nM (pChEMBL 5.079999923706055)
Descriptors: MW 396.45, ALogP 4.55, HBA 4, HBD 1, PSA 68.29, QED 0.5
Compound (SMILES): Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cn1
InChIKey: MNJVRJDLRVPLFE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of cytochrome P450 CYP3A4 in human liver microsomes
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 358.85, ALogP 4.18, HBA 4, HBD 0, PSA 59.92, QED 0.7
Compound (SMILES): CCCCC(NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: ZITMDJZSPSFNIR-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity to human NK3 receptor expressed in CHO cells
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 394.52, ALogP 6.56, HBA 2, HBD 1, PSA 41.99, QED 0.39
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(Cl)cnc2-c2ccc(CO)nc2)cc1
InChIKey: SCVWZQQMIZJGJY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of Prostaglandin G/H synthase 2 in human whole blood assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 374.85, ALogP 3.36, HBA 5, HBD 1, PSA 80.15, QED 0.76
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cccc(C(=O)N3CCCCC3)c2)CC1
InChIKey: ZKZFPRUSWCYSGT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor
Measurement: Ki < 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 421.59, ALogP 4.42, HBA 4, HBD 0, PSA 36.02, QED 0.69
Compound (SMILES): CCCCN(CC)c1nc(C)nc2c1c(C)cn2-c1c(C)cc(C)cc1C
InChIKey: FHQYJZCJRZHINA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of ovine [125I]CRF from human CRF1 receptor expressed in CHO cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 364.54, ALogP 5.59, HBA 4, HBD 0, PSA 33.95, QED 0.57
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2ccccc2CN2CCCCC2=O)CC1
InChIKey: BKOZXYDJNCUNBD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor of rat brain synaptosomal preparations
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 421.59, ALogP 4.31, HBA 4, HBD 0, PSA 36.02, QED 0.67
Compound (SMILES): CCN(CC)CC(=O)Nc1c(C)cccc1C
InChIKey: NNJVILVZKWQKPM-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 234.34, ALogP 2.58, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CCC(NC(=O)c1c(-c2ccccc2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: MKVYTKVBSRSKRX-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]-MePhe7-NKB from human NK3 receptor expressed in CHO cells after 90 mins by gamma counting
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 442.56, ALogP 7.45, HBA 2, HBD 1, PSA 41.99, QED 0.3
Compound (SMILES): COC(=O)[C@@H](NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: IUMQXQJZIHWLIN-QHCPKHFHSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding Affinity of [125I]-MePhe7-NKB towards Tachykinin receptor 3-CHO cell membranes(n=3-8)
Measurement: Ki = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 396.45, ALogP 4.55, HBA 4, HBD 1, PSA 68.29, QED 0.5
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)c2ccc(OC(=O)C(C)(C)C)cc2)cc1
InChIKey: DYVPPEBHFAGTDY-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity towards human leukocyte elastase at 10e-7 M
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 418.51, ALogP 4.42, HBA 6, HBD 0, PSA 86.74, QED 0.54
Compound (SMILES): CCCCCCc1c(-c2ccccc2)nc2ccccc2c1C(=O)NC(CC)c1ccccc1
InChIKey: ORCKNPMHBCNZJT-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]-MePhe7-NKB from human NK3 receptor expressed in CHO cells after 90 mins by gamma counting
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 450.63, ALogP 7.91, HBA 2, HBD 1, PSA 41.99, QED 0.25
Compound (SMILES): CC(C)C(NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: KARRJZJIEBDWNQ-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]-MePhe7-NKB from human NK3 receptor expressed in CHO cells after 90 mins by gamma counting
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 380.49, ALogP 6.03, HBA 2, HBD 1, PSA 41.99, QED 0.46
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(Cl)cnc2-c2ccc(C(=O)O)nc2)cc1
InChIKey: QIHJKHCGJLIAGS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of Prostaglandin G/H synthase 2 in human whole blood assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 388.83, ALogP 3.57, HBA 5, HBD 1, PSA 97.22, QED 0.73
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2ccccc2C(=O)N2CCCCC2)CC1
InChIKey: XOSWFKITGQDVJE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor of rat brain synaptosomal preparations
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 421.59, ALogP 4.42, HBA 4, HBD 0, PSA 36.02, QED 0.69
Compound (SMILES): O=P(O)(O)C(Cc1cccc2c1OCO2)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[nH]1
InChIKey: XVTHDQIYTRAPLI-AIBWNMTMSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase 24.11(NEP)
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 493.46, ALogP 3.22, HBA 7, HBD 4, PSA 142.48, QED 0.26