lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCCCP(=O)(F)OC(C)C
InChIKey: SFRALHFBKRAJPW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Agonist activity at CB1 receptor in mouse brain membrane assessed as stimulation of GTPgammaS binding
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 294.39, ALogP 6.49, HBA 2, HBD 0, PSA 26.3, QED 0.29
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCP(=O)(F)OC
InChIKey: KWKZCGMJGHHOKJ-ZKWNWVNESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Binding affinity towards Cannabinoid receptor 1 was determined using [3H]-CP- cannabinoid as radioligand with mouse brain membrane
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 370.49, ALogP 7.94, HBA 2, HBD 0, PSA 26.3, QED 0.16
Compound (SMILES): CC(=O)NNC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21
InChIKey: KNURFLJTOUGOOQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 331.76, ALogP 3.21, HBA 3, HBD 2, PSA 70.67, QED 0.73
Compound (SMILES): COc1c(C(=O)N[C@@H]2CCN(Cc3ccccc3)C2)cc(C#Cc2ccccc2)c2ccccc12
InChIKey: DAUORZLLBDGUDH-AREMUKBSSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone [0.5 nM (Kd=0.1 nM)] from recombinant human dopamine receptor D3 expressed in CHO cells at 0.5 nM concentration
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 460.58, ALogP 5.25, HBA 3, HBD 1, PSA 41.57, QED 0.41
Compound (SMILES): CN(C)C[C@@H]1C2CCC(CC2)[C@@H]1c1ccc(Cl)c(Cl)c1
InChIKey: JOQQHMGSIKNGAF-HLFYOVGASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from Dopamine transporter
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 312.28, ALogP 5.07, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCC3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: AFEYCZJMYZYJSC-ZJGIAAPESA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against endothelin B receptor in porcine cerebellar tissue
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 508.66, ALogP 4.9, HBA 5, HBD 1, PSA 79.31, QED 0.44
Compound (SMILES): CNCC1C2CCC(C2)C1c1ccc2ccccc2c1
InChIKey: PORDAYLSLHLTRQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vitro ability of compound to inhibit 5-HT re-uptake of radiolabeled [3H]-tritium transmitter into synaptosome
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 265.4, ALogP 4.19, HBA 1, HBD 1, PSA 12.03, QED 0.88
Compound (SMILES): COc1cc2c(cc1O)C[C@H]1c3c(cc(OC)c(OC)c3-2)CC[N+]1(C)C.[I-]
InChIKey: AMIGKVHAHDUIGX-RSAXXLAASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha-4-beta-2 nAChR expressed in SH-EP1 cells
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 356.44, ALogP 3.31, HBA 4, HBD 1, PSA 47.92, QED 0.86
Compound (SMILES): O=C(CCCCCCC(=O)NO)NO
InChIKey: IDQPVOFTURLJPT-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human HDAC5
Measurement: Ki = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 204.23, ALogP 0.34, HBA 4, HBD 4, PSA 98.66, QED 0.27
Compound (SMILES): CN(C)C[C@H]1C2CCC(CC2)[C@@H]1c1cccc(Cl)c1
InChIKey: XAYGSYISSLIYTN-CXMPNGEBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vitro ability of compound to inhibit 5-HT re-uptake of radiolabeled [3H]-tritium transmitter into synaptosome
Measurement: IC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 277.84, ALogP 4.42, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): Cc1cccc(C)c1C[C@H](NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: CFAAVEWLIQGTCN-SDHOMARFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: In vitro inhibitory activity was determined against Opioid receptor delta 1 in mouse vas deferens
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 583.69, ALogP 0.45, HBA 7, HBD 7, PSA 199.95, QED 0.16
Compound (SMILES): C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O
InChIKey: AYUNIORJHRXIBJ-TXHRRWQRSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of 5-(3-(3-(6-amino-8-(6-iodobenzo[d][1,3]dioxol-5-ylthio)-9H-purin-9-yl)propyl)thioureido)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from recombinant HSP90beta (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 585.7, ALogP 2.54, HBA 9, HBD 4, PSA 166.28, QED 0.27
Compound (SMILES): CN1C2CC(OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1[C@H](O)C2
InChIKey: NRKFYDQWSIYFGJ-YSFGRKDWSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from muscarinic acetylcholine receptor M1 of rat brain membrane
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 359.42, ALogP 3.67, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): CN1C2CC(OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1[C@@H](C(=O)O)C2
InChIKey: RFSBZRWCRLFPFN-LWCMGDNJSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from muscarinic acetylcholine receptor M1 of rat brain membrane
Measurement: Ki = 46.8 nM (pChEMBL 7.329999923706055)
Descriptors: MW 387.43, ALogP 4.01, HBA 3, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): COC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCCCCCC(=O)NO
InChIKey: NNEAUAUOLKPOJY-NRFANRHFSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of FLAG-tagged HDAC6 expressed in human 293T cells
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 426.51, ALogP 3.4, HBA 5, HBD 3, PSA 104.73, QED 0.21
Compound (SMILES): COc1cccc2c1C13CCN(CC4CC4)[C@H](C2)[C@]1(OCCCc1ccccc1)CCC(=O)C3
InChIKey: UFAUQZKEVAHHCZ-RUNCHOGJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Concentration necessary to produce 50% of the Emax value, i.e. to stimulate [35S]GTP-gamma-S, binding to recombinant human opioid receptor delta 1 expressed in CHO cells
Measurement: EC50 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 459.63, ALogP 5.11, HBA 4, HBD 0, PSA 38.77, QED 0.51
Compound (SMILES): C[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(Oc4ccccc4)cc3Cl)cc2O1
InChIKey: LNHVXGYUBBGCLW-AREMUKBSSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro transcriptional activation by human PPAR gamma Gal4 chimera
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 468.93, ALogP 6.15, HBA 5, HBD 1, PSA 74.22, QED 0.38
Compound (SMILES): COc1ccc([C@@H]2CNC(=O)C2)cc1OC1CCCC1
InChIKey: HJORMJIFDVBMOB-LBPRGKRZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: PDE4A activity assessed using human recombinant purified GST-PDE4A248
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 275.35, ALogP 2.62, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): CC[C@@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(Oc4ccc(F)cc4)cc3Cl)cc2O1
InChIKey: OKUQEVHPQXKPCP-MHZLTWQESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro transcriptional activation by human PPAR gamma Gal4 chimera
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 500.95, ALogP 6.68, HBA 5, HBD 1, PSA 74.22, QED 0.31
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc2c(c1)OC(C(=O)O)CC2
InChIKey: GOEXSUARGSRYAV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro potency of PPAR gene activation against human PPAR gamma receptor using chimeric Gal4-hPPAR transactivation assay (TA)
Measurement: EC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 462.54, ALogP 6.06, HBA 5, HBD 1, PSA 74.22, QED 0.35
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCCOc1ccc2c(c1)OC(C(=O)O)CC2
InChIKey: DYNYHTZWMQNCJA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro potency of PPAR gene activation against human PPAR gamma receptor using chimeric Gal4-hPPAR transactivation assay (TA)
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 476.57, ALogP 6.45, HBA 5, HBD 1, PSA 74.22, QED 0.3
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc2c(c1)OC(CC)(C(=O)O)CC2
InChIKey: PSMAGJYUQUDBIP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro potency of PPAR gene activation against human PPAR gamma receptor using chimeric Gal4-hPPAR transactivation assay (TA)
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 490.6, ALogP 6.84, HBA 5, HBD 1, PSA 74.22, QED 0.28
Compound (SMILES): CC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(Oc4ccc(F)cc4)cc3Cl)cc2O1
InChIKey: OKUQEVHPQXKPCP-HHHXNRCGSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro transcriptional activation by human PPAR gamma Gal4 chimera
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 500.95, ALogP 6.68, HBA 5, HBD 1, PSA 74.22, QED 0.31
Compound (SMILES): C[C@@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(Oc4ccccc4)cc3Cl)cc2O1
InChIKey: LNHVXGYUBBGCLW-SANMLTNESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro potency of PPAR gene activation against human PPAR gamma receptor using chimeric Gal4-hPPAR transactivation assay (TA)
Measurement: EC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 468.93, ALogP 6.15, HBA 5, HBD 1, PSA 74.22, QED 0.38
Compound (SMILES): [Cl-].[Li+]
InChIKey: KWGKDLIKAYFUFQ-UHFFFAOYSA-M
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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 42.39
Compound (SMILES): COCCCn1cc(C2=C(c3ccccc3O)C(=O)NC2=O)c2cccnc21
InChIKey: DZVIVYUYURSYNH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Effective concentration of compound against glycogen synthase kinase-3 in HEK293 cells
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 377.4, ALogP 2.35, HBA 6, HBD 2, PSA 93.45, QED 0.51
Compound (SMILES): Brc1ccc2[nH]ccc2c1
InChIKey: VXWVFZFZYXOBTA-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at Luc-fused AhR (unknown origin) transcriptional activity expressed in human LS174T cells incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 58100 nM (pChEMBL 4.239999771118164)
Descriptors: MW 196.05, ALogP 2.93, HBA 0, HBD 1, PSA 15.79, QED 0.67
Compound (SMILES): C[N+](C)(C)C[C@H](O)CC(=O)[O-]
InChIKey: PHIQHXFUZVPYII-ZCFIWIBFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 161.2, ALogP -1.81, HBA 3, HBD 1, PSA 60.36, QED 0.49
Compound (SMILES): CCC1(C(=O)O)CCc2ccc(OCCCOc3ccc(Oc4ccccc4)cc3F)cc2O1
InChIKey: AKDZHLYKWMYKAK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro transcriptional activation by human PPAR gamma Gal4 chimera
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 466.51, ALogP 6.02, HBA 5, HBD 1, PSA 74.22, QED 0.37
Compound (SMILES): O=c1c(-c2ccco2)nnc2n(-c3ccccc3)c3ccccc3n12
InChIKey: AWLXMIOPONXPFQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1 adenosine receptor expressed in CHO cell membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 328.33, ALogP 3.29, HBA 6, HBD 0, PSA 65.33, QED 0.5
Compound (SMILES): O=c1c(-c2ccccc2)nnc2n(-c3ccccc3)c3ccccc3n12
InChIKey: BFVHCJSDSWWYEY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CHA from adenosine A1 receptors was determined in bovine cortical membranes
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 338.37, ALogP 3.7, HBA 5, HBD 0, PSA 52.19, QED 0.49
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc2c(c1)OC(CCC)(C(=O)O)CC2
InChIKey: JHPUSZOXXQWTST-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro potency of PPAR gene activation against human PPAR gamma receptor using chimeric Gal4-hPPAR transactivation assay (TA)
Measurement: EC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 504.62, ALogP 7.23, HBA 5, HBD 1, PSA 74.22, QED 0.25
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCCOc1ccc2c(c1)OC(C)(C(=O)O)CC2
InChIKey: VWFYUDHZTCZXBE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro potency of PPAR gene activation against human PPAR gamma receptor using chimeric Gal4-hPPAR transactivation assay (TA)
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 490.6, ALogP 6.84, HBA 5, HBD 1, PSA 74.22, QED 0.28
Compound (SMILES): C[C@@H]1C(=O)NC2=Nc3cccc(Cl)c3CN21
InChIKey: BHZFZYLBVSWUMT-ZCFIWIBFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 235.67, ALogP 1.66, HBA 3, HBD 1, PSA 44.7, QED 0.74
Compound (SMILES): COc1ccc([C@H]2CNC(=O)C2)cc1OC1CCCC1
InChIKey: HJORMJIFDVBMOB-GFCCVEGCSA-N
Target: Vascular endothelial growth factor A, long form (SINGLE PROTEIN), Homo sapiens
UniProt: P15692
Assay: Binding affinity to human VEGF (13 to 107 residues) expressed in Escherichia coli Rosetta (DE3) cells assessed as dissociation constant at 20 degreeC by isothermal titration calorimetry analysis
Measurement: Kd = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 275.35, ALogP 2.62, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO
InChIKey: OMFXVFTZEKFJBZ-HJTSIMOOSA-N
Target: C-8 sterol isomerase ERG2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32352
Assay: Affinity for ERG2 of Saccharomyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine radioligand
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 346.47, ALogP 2.67, HBA 4, HBD 2, PSA 74.6, QED 0.81
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc2c(c1)OC(C)(C(=O)O)CC2
InChIKey: REPLEBPTHZQCFG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro potency of PPAR gene activation against human PPAR gamma receptor using chimeric Gal4-hPPAR transactivation assay (TA)
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 476.57, ALogP 6.45, HBA 5, HBD 1, PSA 74.22, QED 0.32
Compound (SMILES): Oc1ccc(CCc2cc(O)cc(O)c2)cc1
InChIKey: HITJFUSPLYBJPE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in HEK293 cells assessed as induction of calcium influx at 30 uM after 6 mins by Fluo-4 dye-based assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 230.26, ALogP 2.59, HBA 3, HBD 3, PSA 60.69, QED 0.76
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CC(C)(C)CCC
InChIKey: OAEWNSKRLBVVBV-QSEAXJEQSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of [125I]-endothelin-3 binding to EDNRB
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 532.72, ALogP 5.54, HBA 6, HBD 1, PSA 88.54, QED 0.32
Compound (SMILES): CC(NC(=O)OCCCc1c[nH]cn1)C(C)(C)C
InChIKey: RVNLVECYTMCMTN-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Receptor profile was evaluated at Histamine H1 receptor of guinea pig ileum
Measurement: Kd > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 253.35, ALogP 2.5, HBA 3, HBD 2, PSA 67.01, QED 0.79
Compound (SMILES): COc1ccccc1C1=C(c2cn(CCCNC(=O)OC(C)(C)C)c3ncccc23)C(=O)NC1=O
InChIKey: MJSXSLBYCSPRHR-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 476.53, ALogP 3.53, HBA 7, HBD 2, PSA 111.55, QED 0.4
Compound (SMILES): CCC1(C(=O)O)CCc2ccc(OCCCOc3ccc(Oc4ccccc4)cc3)cc2O1
InChIKey: HSKSXVIDFRFRQN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro transcriptional activation by human PPAR gamma Gal4 chimera
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 448.52, ALogP 5.89, HBA 5, HBD 1, PSA 74.22, QED 0.39
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(-c2ccnc(-c3nnn[nH]3)c2)nc1OCCO
InChIKey: LFWCJABOXHSRGC-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Tested for binding affinity for human Endothelin B receptor by measuring its ability to displace [125I]-ET-3 from chinese hamster ovary cells(CHO)
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 577.58, ALogP 2.39, HBA 13, HBD 3, PSA 200.11, QED 0.21
Compound (SMILES): CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIKey: LRJOMUJRLNCICJ-JZYPGELDSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 402.49, ALogP 2.13, HBA 6, HBD 2, PSA 100.9, QED 0.7
Compound (SMILES): COc1cccc2c1N1CCN(C)C[C@H]1c1ccccc1C2
InChIKey: GZXNMNCAWGIAAW-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: The binding affinity at 5-hydroxytryptamine 1D receptor was determined using [3H]5-CT
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 294.4, ALogP 3.09, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O
InChIKey: SHIBSTMRCDJXLN-KCZCNTNESA-N
Target: Solute carrier organic anion transporter family member 4C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZQN7
Assay: TP_TRANSPORTER: inhibition of Digoxin uptake in OATP4C1-expressing MDCK cells
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 390.52, ALogP 2.58, HBA 5, HBD 3, PSA 86.99, QED 0.6
Compound (SMILES): CNc1cc(OC)c(C(=O)N[C@H]2CCCN(Cc3ccccc3)C2)cc1Cl
InChIKey: LGRVHISBHOARSB-INIZCTEOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone [0.5 nM (Kd=0.1-0.45 nM)] from human recombinant dopamine receptor D4 expressed in CHO cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 387.91, ALogP 3.78, HBA 4, HBD 2, PSA 53.6, QED 0.79
Compound (SMILES): Oc1cc(C2CCNCC2)sn1
InChIKey: WUINUICOEAZPLK-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88871
Assay: Inhibition of Gamma-aminobutyric acid type B receptor of rat cortex
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 184.26, ALogP 1.32, HBA 4, HBD 2, PSA 45.15, QED 0.69
Compound (SMILES): COc1cccc2c1N1CCN(C)C[C@@H]1c1ccccc1C2
InChIKey: GZXNMNCAWGIAAW-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: The binding affinity at 5-hydroxytryptamine 1D receptor was determined using [3H]5-CT
Measurement: Ki = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 294.4, ALogP 3.09, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): O=C(O)CC1CC(CNC(=O)CCCNc2ccccn2)=CCc2ccccc21
InChIKey: LTTIHWWYCLBIKC-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of fibrinogen from Human integrin alphaIIb-beta3
Measurement: IC50 = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 393.49, ALogP 3.52, HBA 4, HBD 3, PSA 91.32, QED 0.45
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(Cc2ccccc2)C[C@@H]1C
InChIKey: XNUNIHJOMFCFRQ-LIRRHRJNSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone [0.5 nM (Kd=0.1-0.45 nM)] from human recombinant dopamine receptor D4 expressed in CHO cells
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 387.91, ALogP 3.57, HBA 4, HBD 2, PSA 67.59, QED 0.77
Compound (SMILES): COc1c(C(=O)N[C@H]2CN(Cc3ccccc3)C[C@@H]2C)cc(Br)c2ccccc12
InChIKey: ZLQMLDGHTKCIRQ-AOMKIAJQSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone [0.5 nM (Kd=0.1-0.45 nM)] from human recombinant dopamine receptor D4 expressed in CHO cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 453.38, ALogP 4.86, HBA 3, HBD 1, PSA 41.57, QED 0.6
Compound (SMILES): O=c1c(-c2ccccc2)nnc2n(Cc3ccccc3)c3ccccc3n12
InChIKey: UPGOQMMSMGYTMO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CHA from adenosine A1 receptors was determined in bovine cortical membranes
Measurement: Ki = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 352.4, ALogP 3.76, HBA 5, HBD 0, PSA 52.19, QED 0.5
Compound (SMILES): COc1c(C(=O)N[C@H]2CN(Cc3ccccc3)C[C@H]2C)cc(Br)c2ccccc12
InChIKey: ZLQMLDGHTKCIRQ-ZHRRBRCNSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone [0.5 nM (Kd=0.1-0.45 nM)] from human recombinant dopamine receptor D4 expressed in CHO cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 453.38, ALogP 4.86, HBA 3, HBD 1, PSA 41.57, QED 0.6
Compound (SMILES): CNc1cc(OC)c(C(=O)N[C@H]2CN(Cc3ccccc3)C[C@H]2C)cc1Cl
InChIKey: DCJWAUUNGWWIFD-KUHUBIRLSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone [0.5 nM (Kd=0.1-0.45 nM)] from human recombinant dopamine receptor D4 expressed in CHO cells
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 387.91, ALogP 3.64, HBA 4, HBD 2, PSA 53.6, QED 0.79
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1
InChIKey: BVPWJMCABCPUQY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 373.88, ALogP 3.33, HBA 4, HBD 2, PSA 67.59, QED 0.79
Compound (SMILES): O=c1c(-c2ccco2)nnc2n(Cc3ccccc3)c3ccccc3n12
InChIKey: LAKWSLSTUWRCOM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CHA from adenosine A1 receptors was determined in bovine cortical membranes
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 342.36, ALogP 3.35, HBA 6, HBD 0, PSA 65.33, QED 0.5
Compound (SMILES): CN1N=C2CCN(C(=O)[C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)C[C@@]2(Cc2ccccc2)C1=O
InChIKey: KVLLHLWBPNCVNR-SKCUWOTOSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of human [125I]-ghrelin from GHS-R1a (unknown origin) expressed in HEK293 cell membranes after 1 hr by radioligand binding assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 505.62, ALogP 1.71, HBA 6, HBD 2, PSA 117.33, QED 0.54
Compound (SMILES): Sc1nc2ccccc2s1
InChIKey: YXIWHUQXZSMYRE-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 167.26, ALogP 2.59, HBA 3, HBD 1, PSA 12.89, QED 0.59
Compound (SMILES): Sc1nc2ccccc2o1
InChIKey: FLFWJIBUZQARMD-UHFFFAOYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human chymotrypsin-like beta 5i subunit of iCP using suc-LLVY-AMC as flurogenic substrate for 90 mins by fluorescence-based assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 151.19, ALogP 2.12, HBA 3, HBD 1, PSA 26.03, QED 0.58
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2nc3ccccc3o2)cc1
InChIKey: OWRFFBWURVTRDI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 286.31, ALogP 4.03, HBA 5, HBD 0, PSA 69.17, QED 0.41
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1
InChIKey: ODJLBQGVINUMMR-HZXDTFASSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 404.5, ALogP 1.9, HBA 6, HBD 3, PSA 104.06, QED 0.48
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: HVYWMOMLDIMFJA-DPAQBDIFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at 6xHis tagged human RORgammat LBD (262 to 507 residues) expressed in Escherichia coli BL21 (DE3) assessed as biotinylated SRC1-2 peptide coactivator recruitment by AlphaScreen assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 386.66, ALogP 7.39, HBA 1, HBD 1, PSA 20.23, QED 0.49
Compound (SMILES): CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: QMBJSIBWORFWQT-DFXBJWIESA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 404.93, ALogP 4.75, HBA 4, HBD 0, PSA 60.44, QED 0.62
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCc1ccccn1
InChIKey: FIVLYOIAUYHSKL-FMGHJNRGSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Tested for binding affinity for human Endothelin A receptor by measuring its ability to displace [125I]ET1 from chinese hamster ovary cells(CHO)
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 509.65, ALogP 4.34, HBA 6, HBD 1, PSA 92.2, QED 0.43
Compound (SMILES): CC1CCN(CC#CCN2CCCC2)C1=O
InChIKey: RBHAGHKWJLVUQN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity at [3H]QNB and GppNHp radiolabeled muscarinic M2 receptor in rat heart.
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 220.32, ALogP 0.95, HBA 2, HBD 0, PSA 23.55, QED 0.65
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CCC2/C(=C/C(=O)O)CCC[C@@]21C
InChIKey: FVZJAPUDDDBSCR-MYLZYLCNSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibitory concentration against dual-specificity phosphatase Cell division cycle (Cdc) 25A
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 306.49, ALogP 5.68, HBA 1, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): CNc1cc(OC)c(C(=O)N[C@H]2CCN(Cc3ccccc3)C[C@@H]2C)cc1Cl
InChIKey: OJELFRWBMVFUDD-KXBFYZLASA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone [0.5 nM (Kd=0.1-0.45 nM)] from human recombinant dopamine receptor D4 expressed in CHO cells
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 401.94, ALogP 4.03, HBA 4, HBD 2, PSA 53.6, QED 0.77
Compound (SMILES): Cc1cccc(C)c1C[C@H](NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: OLHDSEHCXLLTLE-QKDODKLFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory activity against Opioid receptor mu 1 of (endomorphin 2) in guinea pig ileum was determined
Measurement: Kd = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 611.74, ALogP 1.07, HBA 7, HBD 7, PSA 199.95, QED 0.16
Compound (SMILES): CNc1cc(OC)c(C(=O)N[C@H]2CN(Cc3ccccc3)C[C@@H]2C)cc1Cl
InChIKey: DCJWAUUNGWWIFD-LIRRHRJNSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone [0.5 nM (Kd=0.1-0.45 nM)] from human recombinant dopamine receptor D4 expressed in CHO cells
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 387.91, ALogP 3.64, HBA 4, HBD 2, PSA 53.6, QED 0.79
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(O)cc3)nc21
InChIKey: XLLINEQPLUTYIF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 413.26, ALogP 4.75, HBA 6, HBD 2, PSA 80.04, QED 0.47
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(O)c3)nc21
InChIKey: YLOVBNCIDYKIDW-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human recombinant C-Kit
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 413.26, ALogP 4.75, HBA 6, HBD 2, PSA 80.04, QED 0.51
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(CO)c3)nc21
InChIKey: ZIQFYVPVJZEOFS-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human recombinant C-Kit
Measurement: IC50 = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 427.29, ALogP 4.54, HBA 6, HBD 2, PSA 80.04, QED 0.5
Compound (SMILES): Fc1ccc(CN2CCC(CCNC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: QWEUHAMEWHLOTG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: IC50 value was evaluated using [3H]citalopram (radioligand) on serotonin transporter in rat striatum.
Measurement: IC50 = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 402.56, ALogP 5.81, HBA 2, HBD 1, PSA 15.27, QED 0.51
Compound (SMILES): Cc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChIKey: ZLNBJDSAGVBJSP-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human recombinant C-Kit
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 411.29, ALogP 5.35, HBA 5, HBD 1, PSA 59.81, QED 0.49
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[C@H](O)[C@@H](COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIKey: SIIZPVYVXNXXQG-UQTMIEBXSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Inhibitory activity to prevent binding of added ppp5'A2'p5'A2'pA2'p5'A3'[32P]p5' (c3 label) to RNase L in human Daudi lymphoblastoid cells
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1005.64
Compound (SMILES): CNC[C@H]1C2CCC(C2)[C@@H]1c1ccc2ccccc2c1
InChIKey: PORDAYLSLHLTRQ-FYOYPEGLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: In vitro inhibition of DA re-uptake into synaptosome
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 265.4, ALogP 4.19, HBA 1, HBD 1, PSA 12.03, QED 0.88
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(CC)c3n2)cc1
InChIKey: VYSNYHPSOJCNIW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Mus musculus
UniProt: P05480
Assay: Inhibition of mouse c-Src tyrosine kinase
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 526.47, ALogP 6.25, HBA 7, HBD 1, PSA 72.28, QED 0.26
Compound (SMILES): CN(C)C[C@H]1C2CCC(C2)[C@@H]1c1ccc2ccccc2c1
InChIKey: NWCPOGFPLUASJD-QUDVFMAMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: In vitro inhibition of DA re-uptake into synaptosome
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 279.43, ALogP 4.53, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CN(C)CC1C2CCC(C2)C1c1cccc2ccccc12
InChIKey: OGDCBGGLUZRVAG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: In vitro inhibition of DA re-uptake into synaptosome
Measurement: IC50 = 1514 nM (pChEMBL 5.820000171661377)
Descriptors: MW 279.43, ALogP 4.53, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCCN(Cc2ccccc2)C1
InChIKey: NKNTXYMZEFEUNK-HNNXBMFYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone [0.5 nM (Kd=0.1-0.45 nM)] from human recombinant dopamine receptor D4 expressed in CHO cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 373.88, ALogP 3.33, HBA 4, HBD 2, PSA 67.59, QED 0.79
Compound (SMILES): CN(C)CC1C2CCC(C2)C1c1ccc2ccccc2c1
InChIKey: NWCPOGFPLUASJD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: In vitro inhibition of DA re-uptake into synaptosome
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 279.43, ALogP 4.53, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CN(C)C[C@@H]1C2CCC(C2)[C@H]1c1ccc2ccccc2c1
InChIKey: NWCPOGFPLUASJD-PEVDHWGLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: In vitro inhibition of DA re-uptake into synaptosome
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 279.43, ALogP 4.53, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CNc1cc(OC)c(C(=O)NC2CCN(Cc3ccccc3)CC2)cc1Cl
InChIKey: LGUNRSBYISSUIH-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone [0.5 nM (Kd=0.1-0.45 nM)] from human recombinant dopamine receptor D4 expressed in CHO cells
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 387.91, ALogP 3.78, HBA 4, HBD 2, PSA 53.6, QED 0.79
Compound (SMILES): COc1c(C(=O)N[C@@H]2CCN(Cc3ccccc3)C2)cc(I)c2ccccc12
InChIKey: MNUMQOWSJLDQOS-QGZVFWFLSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone [0.5 nM (Kd=0.1-0.45 nM)] from human recombinant dopamine receptor D4 expressed in CHO cells
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 486.35, ALogP 4.46, HBA 3, HBD 1, PSA 41.57, QED 0.54
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(CCCC(=O)O)cc3)nc21
InChIKey: CBIJGNHFFWAGLZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration was evaluated against epidermal growth factor receptor (EGFr) tyrosine kinase
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 483.36, ALogP 5.45, HBA 6, HBD 2, PSA 97.11, QED 0.36
Compound (SMILES): COc1cccc2c1N1CCN(C)CC1c1ccccc1C2
InChIKey: GZXNMNCAWGIAAW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: The binding affinity at 5-hydroxytryptamine 2A receptor was determined using [3H]ketanserin
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 294.4, ALogP 3.09, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): COc1c(C(=O)NCC[C@@H]2CCN(Cc3ccccc3)C2)cc(Br)c2ccccc12
InChIKey: RJZYRNTXYJEPMD-LJQANCHMSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone [0.5 nM (Kd=0.1-0.45 nM)] from human recombinant dopamine receptor D4 expressed in CHO cells
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 467.41, ALogP 5.25, HBA 3, HBD 1, PSA 41.57, QED 0.52
Compound (SMILES): O=[N+]([O-])c1ccccc1CSc1nc2ccccc2o1
InChIKey: WRHRPRGUICELEZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 286.31, ALogP 4.03, HBA 5, HBD 0, PSA 69.17, QED 0.41
Compound (SMILES): C#Cc1cc(C(=O)N[C@@H]2CCN(Cc3ccccc3)C2)c(OC)c2ccccc12
InChIKey: GLJZGPDTNBDSGN-HXUWFJFHSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone [0.5 nM (Kd=0.1-0.45 nM)] from human recombinant dopamine receptor D4 expressed in CHO cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 384.48, ALogP 3.83, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): COc1c(C(=O)NC[C@@H]2CCN(Cc3ccccc3)C2)cc(Br)c2ccccc12
InChIKey: CNAWUGXPLJMOSN-SFHVURJKSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone [0.5 nM (Kd=0.1-0.45 nM)] from human recombinant dopamine receptor D4 expressed in CHO cells
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 453.38, ALogP 4.86, HBA 3, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): CCCCCCCCCCCCP(=O)(F)OC(C)C
InChIKey: SFRALHFBKRAJPW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Binding affinity towards Cannabinoid receptor 1 was determined using [3H]-CP- cannabinoid as radioligand with mouse brain membrane
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 294.39, ALogP 6.49, HBA 2, HBD 0, PSA 26.3, QED 0.29
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCP(=O)(F)OC
InChIKey: KWKZCGMJGHHOKJ-ZKWNWVNESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards Cannabinoid receptor 1 was determined using [3H]-CP- cannabinoid as radioligand with rat brain membrane
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 370.49, ALogP 7.94, HBA 2, HBD 0, PSA 26.3, QED 0.16
Compound (SMILES): CC(=O)NNC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21
InChIKey: KNURFLJTOUGOOQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 331.76, ALogP 3.21, HBA 3, HBD 2, PSA 70.67, QED 0.73
Compound (SMILES): COc1c(C(=O)N[C@@H]2CCN(Cc3ccccc3)C2)cc(C#Cc2ccccc2)c2ccccc12
InChIKey: DAUORZLLBDGUDH-AREMUKBSSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone [0.5 nM (Kd=0.1-0.45 nM)] from human recombinant dopamine receptor D4 expressed in CHO cells
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 460.58, ALogP 5.25, HBA 3, HBD 1, PSA 41.57, QED 0.41
Compound (SMILES): CN(C)C[C@@H]1C2CCC(CC2)[C@@H]1c1ccc(Cl)c(Cl)c1
InChIKey: JOQQHMGSIKNGAF-HLFYOVGASA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Compound was tested for its ability to displace [3H]citalopram from norepinephrine transporter
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 312.28, ALogP 5.07, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CNCC1C2CCC(C2)C1c1ccc2ccccc2c1
InChIKey: PORDAYLSLHLTRQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: In vitro inhibition of DA re-uptake into synaptosome
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 265.4, ALogP 4.19, HBA 1, HBD 1, PSA 12.03, QED 0.88
Compound (SMILES): O=C(CCCCCCC(=O)NO)NO
InChIKey: IDQPVOFTURLJPT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6
Measurement: Ki = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 204.23, ALogP 0.34, HBA 4, HBD 4, PSA 98.66, QED 0.27
Compound (SMILES): CN(C)C[C@H]1C2CCC(CC2)[C@@H]1c1cccc(Cl)c1
InChIKey: XAYGSYISSLIYTN-CXMPNGEBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: In vitro inhibition of DA re-uptake into synaptosome
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 277.84, ALogP 4.42, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O
InChIKey: AYUNIORJHRXIBJ-TXHRRWQRSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of 5-(3-(3-(6-amino-8-(6-iodobenzo[d][1,3]dioxol-5-ylthio)-9H-purin-9-yl)propyl)thioureido)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from HSP90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 585.7, ALogP 2.54, HBA 9, HBD 4, PSA 166.28, QED 0.27
Compound (SMILES): COc1cccc2c1C13CCN(CC4CC4)[C@H](C2)[C@]1(OCCCc1ccccc1)CCC(=O)C3
InChIKey: UFAUQZKEVAHHCZ-RUNCHOGJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Concentration necessary to produce 50% of the Emax value, i.e. to stimulate [35S]GTP-gamma-S, binding to recombinant human Opioid receptor kappa 1 expressed in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.63, ALogP 5.11, HBA 4, HBD 0, PSA 38.77, QED 0.51
Compound (SMILES): COc1ccc([C@@H]2CNC(=O)C2)cc1OC1CCCC1
InChIKey: HJORMJIFDVBMOB-LBPRGKRZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B by scintillation proximity assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 275.35, ALogP 2.62, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): CC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(Oc4ccc(F)cc4)cc3Cl)cc2O1
InChIKey: OKUQEVHPQXKPCP-HHHXNRCGSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: In vitro transcriptional activation by human PPAR alpha Gal4 chimera
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 500.95, ALogP 6.68, HBA 5, HBD 1, PSA 74.22, QED 0.31
Compound (SMILES): [Cl-].[Li+]
InChIKey: KWGKDLIKAYFUFQ-UHFFFAOYSA-M
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 42.39
Compound (SMILES): C[N+](C)(C)C[C@H](O)CC(=O)[O-]
InChIKey: PHIQHXFUZVPYII-ZCFIWIBFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 161.2, ALogP -1.81, HBA 3, HBD 1, PSA 60.36, QED 0.49
Compound (SMILES): O=c1c(-c2ccco2)nnc2n(-c3ccccc3)c3ccccc3n12
InChIKey: AWLXMIOPONXPFQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CHA from adenosine A1 receptors was determined in bovine cortical membranes
Measurement: Ki = 315 nM (pChEMBL 6.5)
Descriptors: MW 328.33, ALogP 3.29, HBA 6, HBD 0, PSA 65.33, QED 0.5
Compound (SMILES): O=c1c(-c2ccccc2)nnc2n(-c3ccccc3)c3ccccc3n12
InChIKey: BFVHCJSDSWWYEY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Intrinsic activity towards Adenosine A1 receptor as displacement of [3H]DPCPX from bovine cortical membranes without GTP
Measurement: Ki = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 338.37, ALogP 3.7, HBA 5, HBD 0, PSA 52.19, QED 0.49
Compound (SMILES): C[C@@H]1C(=O)NC2=Nc3cccc(Cl)c3CN21
InChIKey: BHZFZYLBVSWUMT-ZCFIWIBFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 235.67, ALogP 1.66, HBA 3, HBD 1, PSA 44.7, QED 0.74
Compound (SMILES): C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO
InChIKey: OMFXVFTZEKFJBZ-HJTSIMOOSA-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 = 23442.29 nM (pChEMBL 4.630000114440918)
Descriptors: MW 346.47, ALogP 2.67, HBA 4, HBD 2, PSA 74.6, QED 0.81
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CC(C)(C)CCC
InChIKey: OAEWNSKRLBVVBV-QSEAXJEQSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Endothelin-1-evoked phosphatidylinositol hydrolysis
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 532.72, ALogP 5.54, HBA 6, HBD 1, PSA 88.54, QED 0.32
Compound (SMILES): COc1ccccc1C1=C(c2cn(CCCNC(=O)OC(C)(C)C)c3ncccc23)C(=O)NC1=O
InChIKey: MJSXSLBYCSPRHR-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of Ribosomal S6 kinase 3
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 476.53, ALogP 3.53, HBA 7, HBD 2, PSA 111.55, QED 0.4
Compound (SMILES): CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIKey: LRJOMUJRLNCICJ-JZYPGELDSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 402.49, ALogP 2.13, HBA 6, HBD 2, PSA 100.9, QED 0.7
Compound (SMILES): COc1cccc2c1N1CCN(C)C[C@H]1c1ccccc1C2
InChIKey: GZXNMNCAWGIAAW-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: The binding affinity at 5-hydroxytryptamine 2A receptor was determined using [3H]ketanserin
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 294.4, ALogP 3.09, HBA 3, HBD 0, PSA 15.71, QED 0.8