lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CCC(=O)c1ccc(OCc2ccccc2)c(O)c1.Cl
InChIKey: XAROEEKEOPNECE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In vitro inhibition of the v-abl tyrosine kinase activity in A431 membranes using angiotensin II as phosphate acceptor as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 299.37, ALogP 3.11, HBA 4, HBD 1, PSA 49.77, QED 0.8
Compound (SMILES): Br.CCCN(CCc1ccccc1)CCc1ccc(F)c(O)c1
InChIKey: UIZQRJWQMJRQLM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was evaluated for the inhibition of [3H]spiperone binding to dopamine receptor D2 of rat striatal membranes
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 301.4, ALogP 4.03, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): C=C(CN1CCCCC1)C(=O)c1ccc(OCc2ccccc2)cc1.Cl
InChIKey: QKMIAJCXGXFQLV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In vitro inhibition of the v-abl tyrosine kinase activity in A431 membranes using angiotensin II as phosphate acceptor as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.45, ALogP 4.49, HBA 3, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): CCNC1CCS(=O)(=O)c2sc(S(N)(=O)=O)cc21.Cl
InChIKey: KJFXPPJDMGRIMI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: 50% inhibitory concentration against human carbonic anhydrase II (HCA II) after pre-incubation for 4 min at 37 degree C
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 310.42, ALogP 0.22, HBA 6, HBD 2, PSA 106.33, QED 0.83
Compound (SMILES): Br.NCCc1ccc(F)c(O)c1
InChIKey: KGMYIYHEYHLYLL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was evaluated for the inhibition of [3H]spiperone binding to Dopamine receptor D2 of rat striatal membranes
Measurement: IC50 = 4640 nM (pChEMBL 5.329999923706055)
Descriptors: MW 155.17, ALogP 1.03, HBA 2, HBD 2, PSA 46.25, QED 0.67
Compound (SMILES): Br.CNC(=N)NC
InChIKey: CVAHOSSNEIXARZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]- (+)-3-PPP binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 87.13, ALogP -0.64, HBA 1, HBD 3, PSA 47.91, QED 0.27
Compound (SMILES): COc1ccc(CNc2nnc(N3CCC(O)CC3)c3ccc(C#N)cc23)cc1Cl.Cl
InChIKey: NPPMKOIYSYKJTD-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of phosphodiesterase 2 (PDE2) from porcine platelets, range 0.841-1.15
Measurement: IC50 = 984 nM (pChEMBL 6.010000228881836)
Descriptors: MW 423.9, ALogP 3.74, HBA 7, HBD 2, PSA 94.3, QED 0.65
Compound (SMILES): CN(C)[C@@]1(C)Cc2ccccc2[C@H](c2ccccc2)C1.Cl
InChIKey: AMPNBSZIVADIQM-HLRBRJAUSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor from guinea pig brain (minus cerebellum) homogenates, using [3H]ditolylguanidine (DTG) as radioligand.
Measurement: IC50 = 5312 nM (pChEMBL 5.28000020980835)
Descriptors: MW 265.4, ALogP 4.09, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): C[C@]1(O)CC[C@@H]2CC[C@@H](C(=O)NCc3ccc(C(=N)N)cc3)N2C1=O.Cl
InChIKey: YZEUQQNWBBYDQT-PTUULJOSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The compound was evaluated for binding affinity against Prothrombin
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 344.42, ALogP 0.49, HBA 4, HBD 4, PSA 119.51, QED 0.47
Compound (SMILES): CCCNC1CCS(=O)(=O)c2sc(S(N)(=O)=O)cc21.Cl
InChIKey: NZDKMMOXXLZMBA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: 50% inhibitory concentration against human carbonic anhydrase II (HCA II) after pre-incubation for 4 min at 37 degree C
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 324.45, ALogP 0.61, HBA 6, HBD 2, PSA 106.33, QED 0.84
Compound (SMILES): CCN(CC)C1CCS(=O)(=O)c2sc(S(N)(=O)=O)cc21.Cl
InChIKey: AKVLKQWCLNMQPP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: 50% inhibitory concentration against human carbonic anhydrase II (HCA II) after pre-incubation for 4 min at 37 degree C
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 338.48, ALogP 0.96, HBA 6, HBD 1, PSA 97.54, QED 0.88
Compound (SMILES): CNC1CCS(=O)(=O)c2sc(S(N)(=O)=O)cc21.Cl
InChIKey: OMYNQYFDAIKQPB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: 50% inhibitory concentration against human carbonic anhydrase II (HCA II) after pre-incubation for 4 min at 37 degree C
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 296.39, ALogP -0.17, HBA 6, HBD 2, PSA 106.33, QED 0.79
Compound (SMILES): C=CCNC1Cc2ccccc2C(c2ccccc2)C1.Cl
InChIKey: RAHJLFQDOQBIFK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor from guinea pig brain (minus cerebellum) homogenates, using [3H]ditolylguanidine (DTG) as radioligand.
Measurement: IC50 = 1733 nM (pChEMBL 5.760000228881836)
Descriptors: MW 263.38, ALogP 3.91, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): CN(C)C1Cc2ccccc2C(c2ccccc2)C1.Cl
InChIKey: AXGLQBVQHRORLL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor from guinea pig brain (minus cerebellum) homogenates, using [3H]ditolylguanidine (DTG) as radioligand.
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 251.37, ALogP 3.69, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1.Cl
InChIKey: HEYVINCGKDONRU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 239.75, ALogP 3.3, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): Br.CN(C)C1Cc2cc(O)c(O)cc2C(c2ccccc2)C1
InChIKey: CNBZKRKDUXECSR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor from guinea pig brain (minus cerebellum) homogenates, using [3H]ditolylguanidine (DTG) as radioligand.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 283.37, ALogP 3.11, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): CC12CC3CC(C)(C1)CC(N)(C3)C2.Cl
InChIKey: LDDHMLJTFXJGPI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 179.31, ALogP 2.69, HBA 1, HBD 1, PSA 26.02, QED 0.61
Compound (SMILES): COc1cc(C(=O)N2CC[C@](CCN3CCC(C(N)=O)(c4ccncc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC.Cl
InChIKey: OTQFOJBMLWXTIA-UCRKPPETSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30549
Assay: Binding affinity for NK2 receptor in HSKR-1 cells was determined by using [125 I ]-Iodohistidyl NKA.
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 641.6, ALogP 5.11, HBA 7, HBD 1, PSA 107.22, QED 0.33
Compound (SMILES): Cc1ncc(CO)c(C=O)c1O.Cl
InChIKey: FCHXJFJNDJXENQ-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of recombinant TRIM24 (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 225.2 nM (pChEMBL 6.650000095367432)
Descriptors: MW 167.16, ALogP 0.4, HBA 4, HBD 2, PSA 70.42, QED 0.63
Compound (SMILES): Cl.NC1Cc2ccccc2C(c2ccccc2)C1
InChIKey: YWZSFXHOSRCQMY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor from guinea pig brain (minus cerebellum) homogenates, using [3H]ditolylguanidine (DTG) as radioligand.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 223.32, ALogP 3.09, HBA 1, HBD 1, PSA 26.02, QED 0.79
Compound (SMILES): CCN(CC)C1Cc2ccccc2C(c2ccccc2)C1.Cl
InChIKey: YOJOIGWKKCMYPF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor from guinea pig brain (minus cerebellum) homogenates, using [3H]ditolylguanidine (DTG) as radioligand.
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 279.43, ALogP 4.48, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CN(C)C1Cc2cc(Cl)c(O)cc2C(c2ccccc2)C1.Cl
InChIKey: AWIZMZVQCVTGGG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor from guinea pig brain (minus cerebellum) homogenates, using [3H]ditolylguanidine (DTG) as radioligand.
Measurement: IC50 = 1483 nM (pChEMBL 5.829999923706055)
Descriptors: MW 301.82, ALogP 4.05, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): CN(C)[C@H]1Cc2cc(Cl)c(O)cc2[C@H](c2ccccc2)C1.Cl
InChIKey: AWIZMZVQCVTGGG-YYLIZZNMSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor from guinea pig brain (minus cerebellum) homogenates, using [3H]ditolylguanidine (DTG) as radioligand.
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 301.82, ALogP 4.05, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): Cc1cc(N(C)C)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(NC(=O)c5ccncc5)cc4)c3Cl)c2n1.Cl
InChIKey: YQOCYHGIJGEUKE-GYVLLFFHSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition of specific binding of [3H]BK at 1 nM to human bradykinin receptor B2 expressed in CHO cells by 50%.
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 697.62, ALogP 6.93, HBA 7, HBD 2, PSA 116.76, QED 0.14
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(N5CCOCC5)cc(C)nc34)c2Cl)cn1.Cl
InChIKey: SBBJSXMXLMTHTQ-MXZHIVQLSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition of specific binding of [3H]BK at 1 nM to human bradykinin receptor B2 expressed in CHO cells by 50%.
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 677.59, ALogP 4.81, HBA 8, HBD 2, PSA 125.99, QED 0.23
Compound (SMILES): Cc1cc(N(C)C)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)Nc4cccc(C(=O)Nc5ccncc5)c4)c3Cl)c2n1.Cl
InChIKey: XKKWDCPHWHAKAP-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition of specific binding of [3H]BK at 1 nM to human bradykinin receptor B2 expressed in CHO cells by 50%.
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 686.6, ALogP 6.93, HBA 7, HBD 3, PSA 128.79, QED 0.15
Compound (SMILES): CN[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(OC)cc21.Cl
InChIKey: YSBSWMCGYNESAQ-OZIFAFRSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [125I]RTI-55 from serotonin transporter of frozen rat caudate membranes
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 322.24, ALogP 4.8, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Cc1cc(N2CCOCC2)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)Nc5ccncc5)cc4)c3Cl)c2n1.Cl
InChIKey: ILGKPRKSAFAPSH-FNXZNAJJSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition of specific binding of [3H]BK at 1 nM to human bradykinin receptor B2 expressed in CHO cells by 50%.
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 739.66, ALogP 6.71, HBA 8, HBD 2, PSA 125.99, QED 0.14
Compound (SMILES): Cl.S=C(NCCc1ccccn1)Nc1ccc(Br)cn1
InChIKey: IUQKLSJRANLIKE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 mutant reverse transcriptase (K103R)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 337.25, ALogP 2.77, HBA 3, HBD 2, PSA 49.84, QED 0.84
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(N(C)C)cc(C)nc34)c2Cl)cn1.Cl
InChIKey: NILOWPQLVKUAHK-KMZJGFRYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition of specific binding of [3H]BK at 1 nM to human bradykinin receptor B2 expressed in CHO cells by 50%.
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 635.55, ALogP 5.04, HBA 7, HBD 2, PSA 116.76, QED 0.23
Compound (SMILES): Cc1cc(N(C)C)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)Nc5ccncc5)cc4)c3Cl)c2n1.Cl
InChIKey: WLIPZEMRQZTSTJ-GYVLLFFHSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition of specific binding of [3H]BK at 1 nM to human bradykinin receptor B2 expressed in CHO cells by 50%.
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 697.62, ALogP 6.93, HBA 7, HBD 2, PSA 116.76, QED 0.14
Compound (SMILES): Cc1cc(N2CCOCC2)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(NC(=O)c5ccncc5)cc4)c3Cl)c2n1.Cl
InChIKey: NGMPZPUZKYDPPS-FNXZNAJJSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition of specific binding of [3H]BK at 1 nM to human bradykinin receptor B2 expressed in CHO cells by 50%.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 739.66, ALogP 6.71, HBA 8, HBD 2, PSA 125.99, QED 0.14
Compound (SMILES): CCC1(OC(=O)CN)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc4c(cc3nc2-1)OCO4.Cl
InChIKey: IQPMUOXMASRROP-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of Topoisomerase I by cleavage complex formation in intact human HL-60 cells
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 449.42, ALogP 1.32, HBA 10, HBD 1, PSA 131.97, QED 0.46
Compound (SMILES): CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12.Cl.Cl
InChIKey: UDKVBVICMUEIKS-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 399.97, ALogP 5.97, HBA 4, HBD 1, PSA 37.39, QED 0.45
Compound (SMILES): Cl.O=C1c2ccsc2CC1CCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: IVRAGKJZKRSHGQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro ability to displace [3H]spiperone binding from dopamine receptor D2 in rat striatal membrane.
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 384.48, ALogP 4.65, HBA 5, HBD 0, PSA 46.34, QED 0.66
Compound (SMILES): Cl.O=C1c2ccsc2CCC1CCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: AJXGNDVBZXEHDA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro ability to displace [3H]spiperone binding from dopamine receptor D2 in rat striatal membrane.
Measurement: Ki = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 398.5, ALogP 5.04, HBA 5, HBD 0, PSA 46.34, QED 0.62
Compound (SMILES): CCCC/N=C(\N)n1cccn1.Cl
InChIKey: ZLLXHPGGLFQPJC-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition against induced Nitric Oxide Synthase(iNOS)
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 166.23, ALogP 0.85, HBA 3, HBD 1, PSA 56.2, QED 0.41
Compound (SMILES): Cl.N=C(NC1CC1)n1cccn1
InChIKey: ZUJVGQFXHYHXJH-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition against induced Nitric Oxide Synthase(iNOS)
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 150.19, ALogP 0.42, HBA 3, HBD 2, PSA 53.7, QED 0.45
Compound (SMILES): Cl.O=C(Nc1ccc(C(=O)N2C[C@H]3COCCN3Cc3ccccc32)c(Cl)c1)c1ccccc1-c1ccccc1
InChIKey: NTTUAEGHFUAPMK-UQIIZPHYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of [3H]AVP binding to recombinant human vasopressin V2 receptor
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 538.05, ALogP 6.12, HBA 4, HBD 1, PSA 61.88, QED 0.34
Compound (SMILES): CCCCC/N=C(\N)n1cccn1.Cl
InChIKey: USZBGELBNMVESP-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition against induced Nitric Oxide Synthase(iNOS)
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 180.25, ALogP 1.24, HBA 3, HBD 1, PSA 56.2, QED 0.43
Compound (SMILES): Cl.O=C(CCCN1CCN(CC2CC(=O)c3ccccc32)CC1)c1ccc(F)cc1
InChIKey: XLZOYLQMIGEFGG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro ability to displace [3H]spiperone binding from dopamine receptor D2 in rat striatal membrane.
Measurement: Ki = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 394.49, ALogP 3.78, HBA 4, HBD 0, PSA 40.62, QED 0.67
Compound (SMILES): Cc1ccn(C(=N)N)n1.Cl
InChIKey: CVOIMBTUYYFLNK-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition against induced Nitric Oxide Synthase(iNOS)
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 124.15, ALogP -0.07, HBA 3, HBD 2, PSA 67.69, QED 0.38
Compound (SMILES): Br.Br.CC(=N)Nc1ccc(NC(C)=N)cc1
InChIKey: DNPAFSMSSPQCLW-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human endothelial nitric oxide synthase (eNOS) isoenzyme.
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 190.25, ALogP 2.5, HBA 2, HBD 4, PSA 71.76, QED 0.43
Compound (SMILES): Cl.O=C(c1ccc(F)cc1)C1CCN(CCC2CCc3sccc3C2=O)CC1
InChIKey: UBYHUMVNSXKCLA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro ability to displace [3H]spiperone binding from dopamine receptor D2 in rat striatal membrane.
Measurement: Ki = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 385.5, ALogP 4.62, HBA 4, HBD 0, PSA 37.38, QED 0.71
Compound (SMILES): Br.Br.CC(=N)Nc1ccc(CSC(=N)N)cc1
InChIKey: DBVDAXVZQPZSCO-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human endothelial nitric oxide synthase (eNOS) isoenzyme.
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 222.32, ALogP 2.22, HBA 3, HBD 4, PSA 85.75, QED 0.47
Compound (SMILES): Br.CC(=N)Nc1ccc(CNC(=O)N2CCOCC2)cc1
InChIKey: IFCUGZRUZSHYDO-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human endothelial nitric oxide synthase (eNOS) isoenzyme.
Measurement: Ki = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 276.34, ALogP 1.64, HBA 3, HBD 3, PSA 77.45, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(CC2CC(=O)c3ccsc3C2)CC1.Cl
InChIKey: NSYIDULTOJYDIU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro ability to displace [3H]spiperone binding from dopamine receptor D2 in rat striatal membrane.
Measurement: Ki = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 356.49, ALogP 3.32, HBA 5, HBD 0, PSA 32.78, QED 0.84
Compound (SMILES): Cl.O=C1CC(CN2CCC(C(=O)c3ccc(F)cc3)CC2)Cc2sccc21
InChIKey: XZFDGTJOAZCEQL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro ability to displace [3H]spiperone binding from dopamine receptor D2 in rat striatal membrane.
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 371.48, ALogP 4.23, HBA 4, HBD 0, PSA 37.38, QED 0.76
Compound (SMILES): CSc1ccc(NC(C)=N)cc1.Cl
InChIKey: YYBOMBQRLRZOID-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human endothelial nitric oxide synthase (eNOS) isoenzyme.
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 180.28, ALogP 2.82, HBA 2, HBD 2, PSA 35.88, QED 0.42
Compound (SMILES): Br.Br.N=C(CF)Nc1cccc(CN)c1
InChIKey: FTHHTSUJKKNWKL-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human endothelial nitric oxide synthase (eNOS) isoenzyme.
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 181.21, ALogP 1.5, HBA 2, HBD 3, PSA 61.9, QED 0.49
Compound (SMILES): CC(=N)NCc1cccc(CN)c1.Cl.Cl
InChIKey: WDJHSQZCZGPGAA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 177.25, ALogP 1.23, HBA 2, HBD 3, PSA 61.9, QED 0.48
Compound (SMILES): Br.Br.CC(=N)Nc1ccc(N(C)C)cc1
InChIKey: HCAARWFNNLKBRX-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human endothelial nitric oxide synthase (eNOS) isoenzyme.
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 177.25, ALogP 2.16, HBA 2, HBD 2, PSA 39.12, QED 0.54
Compound (SMILES): Br.Br.CC(=N)Nc1ccc(CNc2ccccn2)cc1
InChIKey: INGDVJIQOACACI-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human endothelial nitric oxide synthase (eNOS) isoenzyme.
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 240.31, ALogP 3.1, HBA 3, HBD 3, PSA 60.8, QED 0.57
Compound (SMILES): CC(=N)Nc1ccc(Br)cc1.Cl
InChIKey: VHHXXRKHGJKFGM-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human endothelial nitric oxide synthase (eNOS) isoenzyme.
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 213.08, ALogP 2.86, HBA 1, HBD 2, PSA 35.88, QED 0.55
Compound (SMILES): Br.CC(=N)Nc1ccc(CC(=O)O)cc1
InChIKey: RVFXEWVBERQYTQ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human endothelial nitric oxide synthase (eNOS) isoenzyme.
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 192.22, ALogP 1.72, HBA 2, HBD 3, PSA 73.18, QED 0.5
Compound (SMILES): CC(=N)Nc1ccc(C#N)cc1.Cl
InChIKey: CCYXTEFLNZODQR-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human endothelial nitric oxide synthase (eNOS) isoenzyme.
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 159.19, ALogP 1.97, HBA 2, HBD 2, PSA 59.67, QED 0.49
Compound (SMILES): Br.Br.CC(=N)NCc1ccc(NC(C)=N)cc1
InChIKey: XQZFTLYUQGEYRI-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human endothelial nitric oxide synthase (eNOS) isoenzyme.
Measurement: Ki = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 204.28, ALogP 2.18, HBA 2, HBD 4, PSA 71.76, QED 0.45
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(OC(C)C)cc(C)nc34)c2Cl)cc1.Cl
InChIKey: IVNMBQUGFCEBCD-YFMOEUEHSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition of [3H]BK (1.0 nM) binding to the human bradykinin receptor B2, expressed in CHO cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 649.58, ALogP 6.37, HBA 6, HBD 2, PSA 109.86, QED 0.18
Compound (SMILES): CCOc1cc(C)nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)NC)cc4)c3Cl)cccc12.Cl
InChIKey: RASWKXRNGBWSHK-YFMOEUEHSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition of [3H]BK (1.0 nM) binding to the human bradykinin receptor B2, expressed in CHO cells
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 635.55, ALogP 5.98, HBA 6, HBD 2, PSA 109.86, QED 0.2
Compound (SMILES): COC(=O)Cc1ccc(NC(C)=N)cc1.Cl
InChIKey: YCOLCGJIHBAWQL-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human endothelial nitric oxide synthase (eNOS) isoenzyme.
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 206.25, ALogP 1.81, HBA 3, HBD 2, PSA 62.18, QED 0.45
Compound (SMILES): Cl.Cl.NCCCC/N=C(\N)n1cccn1
InChIKey: NEUGJLTWLDMPLM-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition against induced Nitric Oxide Synthase(iNOS)
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 181.24, ALogP -0.22, HBA 4, HBD 2, PSA 82.22, QED 0.38
Compound (SMILES): Cl.O=C(CCCN1CCN(CCC2CCc3sccc3C2=O)CC1)c1ccc(F)cc1
InChIKey: FKPGHTCMGZCAEB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro ability to displace [3H]spiperone binding from dopamine receptor D2 in rat striatal membrane.
Measurement: Ki = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 428.57, ALogP 4.3, HBA 5, HBD 0, PSA 40.62, QED 0.59
Compound (SMILES): CCN(CC)CCOC(=O)C(c1ccccc1)c1ccccc1.Cl
InChIKey: LKPINBXAWIMZCG-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 311.43, ALogP 3.7, HBA 3, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): CSc1ccc(C2CN3CCCC3c3c(C#N)cccc32)cc1.Cl
InChIKey: NDROAFPXUAHLBM-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Mus musculus
UniProt: O55192
Assay: Tested in vitro for norepinephrine (NE) neuronal uptake inhibition
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 320.46, ALogP 4.56, HBA 3, HBD 0, PSA 27.03, QED 0.76
Compound (SMILES): CSc1ccc(C2CN3CCCC3c3ccc(Cl)cc32)cc1.Cl
InChIKey: DMSBDSRTTWTPSP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Mus musculus
UniProt: O55192
Assay: Tested in vitro for norepinephrine (NE) neuronal uptake inhibition
Measurement: Ki = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 329.9, ALogP 5.34, HBA 2, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): Cl.O=C1CC(CN2CCC(C(=O)c3ccc(F)cc3)CC2)c2ccccc21
InChIKey: WHXNTYVUMARBNK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro ability to displace [3H]spiperone binding from dopamine receptor D2 in rat striatal membrane.
Measurement: Ki = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 351.42, ALogP 4.09, HBA 3, HBD 0, PSA 37.38, QED 0.78
Compound (SMILES): COc1ccccc1N1CCN(CC2CC(=O)c3ccccc32)CC1.Cl
InChIKey: FSTBOEQUBUXEKN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro ability to displace [3H]spiperone binding from dopamine receptor D2 in rat striatal membrane.
Measurement: Ki = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 336.44, ALogP 3.19, HBA 4, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): Cl.N=C(NCC1CC1)n1cccn1
InChIKey: ZAPUGTGSRXOJIY-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition against induced Nitric Oxide Synthase(iNOS)
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 164.21, ALogP 0.67, HBA 3, HBD 2, PSA 53.7, QED 0.5
Compound (SMILES): Cl.N=C(N)n1cccn1
InChIKey: RBZRMBCLZMEYEH-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition against induced Nitric Oxide Synthase(iNOS)
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 110.12, ALogP -0.38, HBA 3, HBD 2, PSA 67.69, QED 0.35
Compound (SMILES): Cl.O=C(CCCN1CCN(CC2CC(=O)c3ccsc3C2)CC1)c1ccc(F)cc1
InChIKey: WFVNRNFTQNACQB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro ability to displace [3H]spiperone binding from dopamine receptor D2 in rat striatal membrane.
Measurement: Ki = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 414.55, ALogP 3.91, HBA 5, HBD 0, PSA 40.62, QED 0.64
Compound (SMILES): CSc1ccc(C2CN3CCC[C@@H]3c3c(Cl)cccc32)cc1.Cl
InChIKey: YANVGBQKXKSPDH-KWNHMLIUSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Mus musculus
UniProt: O55192
Assay: Tested in vitro for norepinephrine (NE) neuronal uptake inhibition
Measurement: Ki = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 329.9, ALogP 5.34, HBA 2, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): Br.Br.CC(=N)Nc1ccc(N)cc1
InChIKey: VNJXWCNXSYOAQK-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human endothelial nitric oxide synthase (eNOS) isoenzyme.
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 149.2, ALogP 1.68, HBA 2, HBD 3, PSA 61.9, QED 0.32
Compound (SMILES): CC(=N)Nc1ccc(CO)cc1.Cl
InChIKey: IZEBMAPUHDVFGJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human endothelial nitric oxide synthase (eNOS) isoenzyme.
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 164.21, ALogP 1.59, HBA 2, HBD 3, PSA 56.11, QED 0.46
Compound (SMILES): CC(=N)Nc1ccc(F)cc1.Cl
InChIKey: QPLKSNAJOVQICV-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human endothelial nitric oxide synthase (eNOS) isoenzyme.
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 152.17, ALogP 2.23, HBA 1, HBD 2, PSA 35.88, QED 0.47
Compound (SMILES): CC(=N)Nc1ccc(CN)cc1.Cl.Cl
InChIKey: DGXUEIOIVFJBFE-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human endothelial nitric oxide synthase (eNOS) isoenzyme.
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 163.22, ALogP 1.55, HBA 2, HBD 3, PSA 61.9, QED 0.46
Compound (SMILES): Br.Br.N/C(CF)=N\c1cccc(CO)c1
InChIKey: INZANJMSQUQVRU-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human endothelial nitric oxide synthase (eNOS) isoenzyme.
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 182.2, ALogP 1.14, HBA 2, HBD 2, PSA 58.61, QED 0.54
Compound (SMILES): Br.CC(=N)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: IEDKKPCUUOHCKN-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human endothelial nitric oxide synthase (eNOS) isoenzyme.
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 213.26, ALogP 0.74, HBA 3, HBD 3, PSA 96.04, QED 0.5
Compound (SMILES): Br.Br.Br.N=C(CN)Nc1cccc(CN)c1
InChIKey: OSNUXCHNXGTCLF-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human endothelial nitric oxide synthase (eNOS) isoenzyme.
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 178.24, ALogP 0.49, HBA 3, HBD 4, PSA 87.92, QED 0.4
Compound (SMILES): Br.Br.CC(=N)Nc1ccc(CN2CCOCC2)cc1
InChIKey: HIIKFRMYGPPNMW-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human endothelial nitric oxide synthase (eNOS) isoenzyme.
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 233.31, ALogP 1.93, HBA 3, HBD 2, PSA 48.35, QED 0.62
Compound (SMILES): Br.CC(=N)Nc1ccc(C(C)O)cc1
InChIKey: PBPNWBVAUDNSBW-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human endothelial nitric oxide synthase (eNOS) isoenzyme.
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 178.24, ALogP 2.15, HBA 2, HBD 3, PSA 56.11, QED 0.48
Compound (SMILES): Br.Br.CC(=N)Nc1cccc(CN)c1
InChIKey: UQXVIAFRSSVDIY-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human endothelial nitric oxide synthase (eNOS) isoenzyme.
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 163.22, ALogP 1.55, HBA 2, HBD 3, PSA 61.9, QED 0.46
Compound (SMILES): Br.Br.N=C(Nc1cccc(CN)c1)c1ccco1
InChIKey: LEHVVGYLVRCMTL-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human endothelial nitric oxide synthase (eNOS) isoenzyme.
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 215.26, ALogP 2.18, HBA 3, HBD 3, PSA 75.04, QED 0.54
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4CCCOc4ccccc4C(=O)O)CC3)(c3ccccc3)C2)cc(OC)c1OC.Cl
InChIKey: YFWUUKSPYPKQPB-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Antagonism of the guinea pig tachykinin NK1 receptor
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 774.92, ALogP 7, HBA 10, HBD 1, PSA 132.66, QED 0.08
Compound (SMILES): CC(=N)Nc1ccc(C(=O)OC(C)(C)C)cc1.Cl
InChIKey: MZSKEWTWXRJVNU-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human endothelial nitric oxide synthase (eNOS) isoenzyme.
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 234.3, ALogP 3.05, HBA 3, HBD 2, PSA 62.18, QED 0.47
Compound (SMILES): Br.Br.CC(=N)Nc1ccc(CN2CCc3ccccc3C2)cc1
InChIKey: AGJLZGJGQVXFDE-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human endothelial nitric oxide synthase (eNOS) isoenzyme.
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 279.39, ALogP 3.65, HBA 2, HBD 2, PSA 39.12, QED 0.66
Compound (SMILES): CCCOc1cc(C)nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)NC)cc4)c3Cl)cccc12.Cl
InChIKey: JEBCHFGEHPVILP-YFMOEUEHSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition of [3H]BK (1.0 nM) binding to the human bradykinin receptor B2, expressed in CHO cells
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 649.57, ALogP 6.37, HBA 6, HBD 2, PSA 109.86, QED 0.17
Compound (SMILES): Br.Br.CC(=N)Nc1ccc(CN(C)C)cc1
InChIKey: BUWHTWAGPYSQFK-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human endothelial nitric oxide synthase (eNOS) isoenzyme.
Measurement: Ki = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 191.28, ALogP 2.16, HBA 2, HBD 2, PSA 39.12, QED 0.57
Compound (SMILES): Br.CC(=N)Nc1ccc(O)cc1
InChIKey: XGBDVLCHOXGJKL-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human endothelial nitric oxide synthase (eNOS) isoenzyme.
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 150.18, ALogP 1.8, HBA 2, HBD 3, PSA 56.11, QED 0.32
Compound (SMILES): Br.Br.CC(=N)Nc1ccc(-c2csc(N)n2)cc1
InChIKey: DRTLBWIJKHAZHV-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human endothelial nitric oxide synthase (eNOS) isoenzyme.
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 232.31, ALogP 2.8, HBA 4, HBD 3, PSA 74.79, QED 0.55
Compound (SMILES): Br.Br.CC(=N)Nc1ccc(NN)cc1
InChIKey: ITQCHIHWHJVYDT-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human endothelial nitric oxide synthase (eNOS) isoenzyme.
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 164.21, ALogP 1.38, HBA 3, HBD 4, PSA 73.93, QED 0.23
Compound (SMILES): CC(=N)Nc1ccc(C(C)=O)cc1.Cl
InChIKey: YLVMHMJRLVPISZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human endothelial nitric oxide synthase (eNOS) isoenzyme.
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 176.22, ALogP 2.3, HBA 2, HBD 2, PSA 52.95, QED 0.41
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(OC5CCCC5)cc(C)nc34)c2Cl)cc1.Cl
InChIKey: KFHSJKKWLRAHAM-PUBYZPQMSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition of [3H]BK (1.0 nM) binding to the human bradykinin receptor B2, expressed in CHO cells
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 675.61, ALogP 6.9, HBA 6, HBD 2, PSA 109.86, QED 0.17
Compound (SMILES): C[C@]1(O)CC[C@@H]2CCC(C(=O)NCc3ccc(C(=N)N)cc3)N2C1=O.Cl
InChIKey: YZEUQQNWBBYDQT-ABGYCFNGSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Compound was tested for inhibitory activity against Coagulation factor VIIa
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.42, ALogP 0.49, HBA 4, HBD 4, PSA 119.51, QED 0.47
Compound (SMILES): CC(=N)Nc1ccc(C(=N)N)cc1.Cl.Cl
InChIKey: OWDHMDSJMALDNK-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human endothelial nitric oxide synthase (eNOS) isoenzyme.
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 176.22, ALogP 1.38, HBA 2, HBD 4, PSA 85.75, QED 0.41
Compound (SMILES): Br.CC(=N)Nc1ccc(-c2cc[nH]n2)cc1
InChIKey: XVCJHDKAPBFPKM-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human endothelial nitric oxide synthase (eNOS) isoenzyme.
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 200.25, ALogP 2.49, HBA 2, HBD 3, PSA 64.56, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(N)sc2-c2ccc(F)cc2)cc1.Cl
InChIKey: GHLXGVPBQDHYTN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibitory activity against human Prostaglandin G/H synthase 2
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 347.44, ALogP 4.21, HBA 4, HBD 1, PSA 60.16, QED 0.77
Compound (SMILES): Cl.NC(CC(=O)c1ccc(Cl)c(Cl)c1)C(=O)O
InChIKey: VPNCIJDALMJFMU-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Compound was evaluated for the inhibition of rat brain KYN 3-OHase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 262.09, ALogP 1.98, HBA 3, HBD 2, PSA 80.39, QED 0.81
Compound (SMILES): COc1ccc(NC(C)=N)cc1.Cl
InChIKey: INIKKDINBKPEFE-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human endothelial nitric oxide synthase (eNOS) isoenzyme.
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 164.21, ALogP 2.1, HBA 2, HBD 2, PSA 45.11, QED 0.52
Compound (SMILES): Br.Br.CC(=N)Nc1ccc(Cn2cccn2)cc1
InChIKey: QGMDIXGXZJNWCK-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human endothelial nitric oxide synthase (eNOS) isoenzyme.
Measurement: Ki = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 214.27, ALogP 2.34, HBA 3, HBD 2, PSA 53.7, QED 0.61
Compound (SMILES): CC[C@@H]1CC(C(=O)NCc2ccc(C(=N)N)cc2)N2C(=O)[C@](N)(CC3=CCCCC3)C[C@H](OC)[C@H]12.Cl
InChIKey: SZKZTSTZGWGFIZ-MMVKSQEVSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Compound was tested for inhibitory activity against Coagulation factor VIIa
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 481.64, ALogP 2.59, HBA 5, HBD 4, PSA 134.53, QED 0.26
Compound (SMILES): Br.Br.CN/C(C)=N\c1cccc(CN)c1
InChIKey: FGZGTBXOIKZKJP-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human endothelial nitric oxide synthase (eNOS) isoenzyme.
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 177.25, ALogP 1.41, HBA 2, HBD 2, PSA 50.41, QED 0.53
Compound (SMILES): Cl.N=C(N)c1ccc(CNC(=O)C2CC[C@H]3CC[C@@](O)(Cc4ccccc4)C(=O)N23)cc1
InChIKey: BYOFIBLZUWIXQS-YAEBJCKTSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Compound was tested for inhibitory activity against Coagulation factor VIIa
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 420.51, ALogP 1.71, HBA 4, HBD 4, PSA 119.51, QED 0.42
Compound (SMILES): Br.Br.N=C(Nc1cccc(CN)c1)c1ccccn1
InChIKey: QHHHWNDVOWGIIY-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human endothelial nitric oxide synthase (eNOS) isoenzyme.
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 226.28, ALogP 1.98, HBA 3, HBD 3, PSA 74.79, QED 0.55
Compound (SMILES): Br.Br.CSCC(=N)Nc1cccc(CN)c1
InChIKey: VBZIGHAMWCKXNI-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human endothelial nitric oxide synthase (eNOS) isoenzyme.
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 209.32, ALogP 1.9, HBA 3, HBD 3, PSA 61.9, QED 0.52
Compound (SMILES): CO[C@H]1C[C@@](O)(Cc2ccccc2)C(=O)N2C(C(=O)NCc3ccc(C(=N)N)cc3)CC[C@@H]12.Cl
InChIKey: XWTKDWCPAFPSAL-NDWRNIJKSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Compound was tested for inhibitory activity against Coagulation factor VIIa
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 450.54, ALogP 1.34, HBA 5, HBD 4, PSA 128.74, QED 0.37
Compound (SMILES): CC[C@@H]1CC(C(=O)NCc2ccc(C(=N)N)cc2)N2C(=O)[C@](N)(Cc3ccccc3)C[C@H](OC)[C@H]12.Cl
InChIKey: HDSUFZKBUUJDGC-MMVKSQEVSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Compound was tested for inhibitory activity against Coagulation factor VIIa
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 477.61, ALogP 1.94, HBA 5, HBD 4, PSA 134.53, QED 0.34
Compound (SMILES): Br.Cc1ccc2c(c1O)C[C@@H](C1CCCCC1)O[C@H]2CN
InChIKey: UEOPEKUWGLOWLD-MOGJOVFKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for dopamine receptor D2
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 275.39, ALogP 3.22, HBA 3, HBD 2, PSA 55.48, QED 0.87
Compound (SMILES): Br.NCC1OCCc2c1ccc(O)c2O
InChIKey: JLJYAEGYFCLGBU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Formation of cAMP on Dopamine receptor D1 in vitro in carp retina
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 195.22, ALogP 0.67, HBA 4, HBD 3, PSA 75.71, QED 0.58
Compound (SMILES): CCN(CC)CCOC(=O)C1(c2ccc(N3CCCC3)cc2)CCCC1.Cl
InChIKey: BPQIIXPQYBFACP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H](-)-quinuclidinyl benzilate(QNB) from muscarinic (M2) receptor in rat heart homogenates
Measurement: Ki = 551 nM (pChEMBL 6.260000228881836)
Descriptors: MW 358.53, ALogP 3.98, HBA 4, HBD 0, PSA 32.78, QED 0.66
Compound (SMILES): CCN(CC)CCOC(=O)C1(c2ccc(-n3cnnn3)cc2)CCCC1.Cl
InChIKey: CIJKNSKFLKAZIG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H](-)-quinuclidinyl benzilate(QNB) from muscarinic (M2) receptor in rat heart homogenates
Measurement: Ki = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 357.46, ALogP 2.36, HBA 7, HBD 0, PSA 73.14, QED 0.68
Compound (SMILES): Cl.O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2c(O)cccc2C1CN1CCCC1
InChIKey: KGJPMMMYYOHSHL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Receptor binding affinity towards opioid receptor mu
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 419.35, ALogP 4.46, HBA 3, HBD 1, PSA 43.78, QED 0.8
Compound (SMILES): CCN(CC)CCOC(=O)C1(c2ccc([N+](=O)[O-])cc2)CCCC1.Cl
InChIKey: XWQWACGTGFICFO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H](-)-quinuclidinyl benzilate(QNB) from muscarinic (M2) receptor in rat heart homogenates
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 334.42, ALogP 3.29, HBA 5, HBD 0, PSA 72.68, QED 0.41
Compound (SMILES): CC1(C)CN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2)c2ccccc21.Cl
InChIKey: XDKBNXOQANJBJQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Receptor binding affinity towards opioid receptor mu
Measurement: Ki = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 431.41, ALogP 5.49, HBA 2, HBD 0, PSA 23.55, QED 0.64
Compound (SMILES): Br.CNC[C@@H]1O[C@H](C2CCCCC2)Cc2c1ccc(C)c2O
InChIKey: UQPIOYXUOSJYAD-QJHJCNPRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for dopamine receptor D2
Measurement: Ki = 4610 nM (pChEMBL 5.340000152587891)
Descriptors: MW 289.42, ALogP 3.48, HBA 3, HBD 2, PSA 41.49, QED 0.89
Compound (SMILES): COC(=O)[C@H]1NC(=O)C(Cc2ccccc2)CCCNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(C)(C)SSC1(C)C.Cl
InChIKey: XHHWHCNEMZJPMI-KLYMVBEHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was evaluated for its binding affinity by displacement [3H]- DSLET from Opioid receptor delta 1 by using opioid radioligand binding assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 672.91, ALogP 3.73, HBA 9, HBD 5, PSA 159.85, QED 0.22
Compound (SMILES): COC(=O)[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(C)(C)SSC1(C)C.Cl
InChIKey: RPZYBZFXZQYHTL-PXFLCMQASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was evaluated for its binding affinity by displacement [3H]- DSLET from Opioid receptor delta 1 by using opioid radioligand binding assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 687.89, ALogP 1.82, HBA 10, HBD 6, PSA 188.95, QED 0.19
Compound (SMILES): Cc1ccc2c(c1O)C[C@@H](C1CCCCC1)O[C@H]2CN(C)C.Cl
InChIKey: SEOYCSNVVWWAHM-APTPAJQOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for dopamine receptor D2
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 303.45, ALogP 3.82, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): COc1ccc2c(c1O)C[C@@H](c1ccccc1)O[C@H]2CN.Cl
InChIKey: JFGCJDVUSOHQSC-MOGJOVFKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for dopamine receptor D2
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 285.34, ALogP 2.71, HBA 4, HBD 2, PSA 64.71, QED 0.91