lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cnnc(N2CCN(C(=O)Nc3ccc(C(C)(C)C)cc3)[C@H](C)C2)c1
InChIKey: CKONHGWQVWTZEX-MRXNPFEDSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in pH 5.5-induced FLIPR assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 367.5, ALogP 3.83, HBA 4, HBD 1, PSA 61.36, QED 0.88
Compound (SMILES): O=C(OCCCF)C1C2CCC(CC1c1ccc(Br)cc1)N2
InChIKey: GBXCFQBRUJWAGV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]cyanoimiprimine from serotonin transporter of rat cerebral cortical homogenate
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 370.26, ALogP 3.58, HBA 3, HBD 1, PSA 38.33, QED 0.64
Compound (SMILES): CN1C2CCC1C(C(=O)OCCF)C(c1ccc(Br)cc1)C2
InChIKey: LEEXJBMYTWENTA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]cyanoimiprimine from serotonin transporter of rat cerebral cortical homogenate
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 370.26, ALogP 3.53, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): COc1cc(O)c2c(=O)c3cccc(O)c3oc2c1
InChIKey: IQIGECASJMDDMD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) assessed as inhibition constant
Measurement: Ki = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 258.23, ALogP 2.37, HBA 5, HBD 2, PSA 79.9, QED 0.65
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2CCN(c3ccc(Cl)nn3)CC2)cc1
InChIKey: MYCZQSHSBITZDH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in pH 5.5-induced FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.89, ALogP 3.78, HBA 4, HBD 1, PSA 61.36, QED 0.87
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCN(c3ccc(Cl)nn3)CC2)cc1
InChIKey: XSKDODVTPLNVBZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in pH 5.5-induced FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.86, ALogP 3.61, HBA 4, HBD 1, PSA 61.36, QED 0.91
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCN(c3ccc(-c4ccccc4)nn3)CC2)cc1
InChIKey: JCWJHBJITKQQCY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in pH 5.5-induced FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.51, ALogP 4.62, HBA 4, HBD 1, PSA 61.36, QED 0.69
Compound (SMILES): O=C(O)C[C@H](NC(=O)C1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1cnc2ccccc2c1
InChIKey: BSTGKAROMCRBDW-VWLOTQADSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibitory concentration for human vitronectin binding to immobilized alphaV-beta5 integrin
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 515.61, ALogP 3.49, HBA 6, HBD 3, PSA 124.52, QED 0.42
Compound (SMILES): C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3cccc4ccncc34)cc2)[C@H]1C(=O)NO
InChIKey: GQVOKPKZCNLEIK-JTHBVZDNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against TNF-alpha release in LPS treated whole blood
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 471.54, ALogP 2.22, HBA 7, HBD 3, PSA 129.06, QED 0.37
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(c2ccc(-c3ccccc3)nn2)CC1
InChIKey: ZINRXTSRQYUGGF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in pH 5.5-induced FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.43, ALogP 4.52, HBA 4, HBD 1, PSA 61.36, QED 0.67
Compound (SMILES): O=C(Nc1nc2ccc(F)cc2s1)N1CCN(c2nncc3ccccc23)CC1
InChIKey: NMKYLMOXRWSCMS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in pH 5.5-induced FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.46, ALogP 3.73, HBA 6, HBD 1, PSA 74.25, QED 0.55
Compound (SMILES): O=[As](O)(O)c1ccccc1
InChIKey: LVKZSFMYNWRPJX-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human recombinant CA6 by stopped-flow CO2 hydration assay
Measurement: Ki = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 202.04
Compound (SMILES): Cc1cc(N2CCN(C(=O)Nc3ccc(C(C)(C)C)cc3)CC2)nnc1Cl
InChIKey: JQFMPPPPZICBEC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in pH 5.5-induced FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.92, ALogP 4.09, HBA 4, HBD 1, PSA 61.36, QED 0.84
Compound (SMILES): CNC(=O)N1CCc2cc(OC)c(OC)cc2C1CC(c1ccccc1)c1ccccc1
InChIKey: WMBXVDNHHDNYRO-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Inhibitory concentration against Melatonin receptor type 1A
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 430.55, ALogP 5.16, HBA 3, HBD 1, PSA 50.8, QED 0.59
Compound (SMILES): Cc1ccnnc1N1CCN(C(=O)Nc2ccc(-c3ccccc3)cc2)CC1
InChIKey: WLJFCEYTIGUBKF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in pH 5.5-induced FLIPR assay
Measurement: IC50 = 5727.7 nM (pChEMBL 5.239999771118164)
Descriptors: MW 373.46, ALogP 3.81, HBA 4, HBD 1, PSA 61.36, QED 0.76
Compound (SMILES): Cc1cc(N2CCN(C(=O)Nc3ccc(C(C)C)cc3)CC2)nnc1Cl
InChIKey: PVCLTPCNVGGBGB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in pH 5.5-induced FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.89, ALogP 3.92, HBA 4, HBD 1, PSA 61.36, QED 0.89
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCN(c3nncc4ccccc34)CC2)cc1
InChIKey: PNAWTZIFFHPFJI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in pH 5.5-induced FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.48, ALogP 4.11, HBA 4, HBD 1, PSA 61.36, QED 0.75
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1)C1CCCNC1
InChIKey: VWCDOUQYWQELEV-BNGNXUGRSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity towards human melanocortin 1 receptor expressed in HEK 293 cells was determined by using [125I]NDP-MSH as radioligand
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 594.22, ALogP 4.11, HBA 6, HBD 3, PSA 76.71, QED 0.29
Compound (SMILES): COc1cccc2c(=O)c3ccccc3oc12
InChIKey: SYEHHMRXODULBY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 226.23, ALogP 2.95, HBA 3, HBD 0, PSA 39.44, QED 0.6
Compound (SMILES): COc1cc(/C=C/c2ccccc2)cc(OC)c1
InChIKey: BIYGTLDPTJMNET-CMDGGOBGSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced increase of intracellular calcium level
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 240.3, ALogP 3.87, HBA 2, HBD 0, PSA 18.46, QED 0.76
Compound (SMILES): COc1cc(O)cc(/C=C/c2ccccc2)c1
InChIKey: JVIXPWIEOVZVJC-BQYQJAHWSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 226.28, ALogP 3.57, HBA 2, HBD 1, PSA 29.46, QED 0.81
Compound (SMILES): C=C1Cc2cc(OC)ccc2C1=O
InChIKey: JFAIAZBSNVIZOC-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of N-terminal poly-His-tagged human MetAP-1 expressed in Escherichia coli BL21(DE3) incubated for 30 mins before MGMM substrate addition by fluorescence assay
Measurement: IC50 = 30100 nM (pChEMBL 4.519999980926514)
Descriptors: MW 174.2, ALogP 1.99, HBA 2, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): O=c1c2cccc(O)c2oc2cccc(O)c12
InChIKey: APIPFXZYOMIJQG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR tyrosine kinase (unknown origin) preincubated for 5 mins followed by substrate addition and further incubated for 10 mins in presence of ATP by fluorescence based microplate reader analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 228.2, ALogP 2.36, HBA 4, HBD 2, PSA 70.67, QED 0.58
Compound (SMILES): CN1C2CCC1C(C(=O)OCCCF)C(c1ccc(Br)cc1)C2
InChIKey: RXVOLFOXVDRZRI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [18F]PET binding to dopamine transporter of human brain
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 384.29, ALogP 3.92, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3ccnc(Cl)c3)cc2)[C@H]1C(=O)NO
InChIKey: KHAOJBRQDUCAFK-PKOBYXMFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against TNF-alpha release in LPS treated whole blood
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 455.92, ALogP 1.72, HBA 7, HBD 3, PSA 129.06, QED 0.34
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1)c1cccnc1
InChIKey: KCOGRZRTHYZEQU-GDLZYMKVSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity towards human melanocortin 5 receptor expressed in HEK 293 cells was determined by using [125I]NDP-MSH as radioligand
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 588.18, ALogP 4.82, HBA 6, HBD 2, PSA 77.57, QED 0.25
Compound (SMILES): Cc1cc(N2CCN(C(=O)Nc3nc4ccc(F)cc4s3)CC2)nnc1Cl
InChIKey: BHGUAVLHZINPKE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in pH 5.5-induced FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.87, ALogP 3.54, HBA 6, HBD 1, PSA 74.25, QED 0.7
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(c2nncc3ccccc23)CC1
InChIKey: ZEGPQYHWMWQQRE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in pH 5.5-induced FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.39, ALogP 4, HBA 4, HBD 1, PSA 61.36, QED 0.71
Compound (SMILES): O=C(O)C[C@H](NC(=O)C1CCN(C(=O)CCCNC2=NCCN2)CC1)c1cnc2ccccc2c1
InChIKey: AQAUYHNXROATLO-NRFANRHFSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibitory concentration for human vitronectin binding to immobilized alphaV-beta5 integrin
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 480.57, ALogP 1.43, HBA 7, HBD 4, PSA 136.02, QED 0.4
Compound (SMILES): O=C(Nc1nc2ccc(F)cc2s1)N1CCN(c2ccc(-c3ccccc3)nn2)CC1
InChIKey: YEWPTPWIJDMARC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in pH 5.5-induced FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.5, ALogP 4.25, HBA 6, HBD 1, PSA 74.25, QED 0.52
Compound (SMILES): O=C(O)C[C@H](c1cnc2ccccc2c1)C1CCN(C(=O)CCCc2ccc3c(n2)NCCC3)CC1
InChIKey: RBSUHEPCSZKVSP-VWLOTQADSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibitory concentration for human vitronectin binding to immobilized alphaV-beta5 integrin
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 486.62, ALogP 4.81, HBA 5, HBD 2, PSA 95.42, QED 0.47
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCN(c2nncc3ccccc23)CC1
InChIKey: HEBQWXXASDZURK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in pH 5.5-induced FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.39, ALogP 3.88, HBA 5, HBD 1, PSA 70.59, QED 0.7
Compound (SMILES): Cc1cc(Cl)nnc1N1CCN(C(=O)Nc2ccc(C(C)(C)C)cc2)[C@H](C)C1
InChIKey: UYRUGSNDSPDURK-OAHLLOKOSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in pH 5.5-induced FLIPR assay
Measurement: IC50 = 67.5 nM (pChEMBL 7.170000076293945)
Descriptors: MW 401.94, ALogP 4.48, HBA 4, HBD 1, PSA 61.36, QED 0.81
Compound (SMILES): COc1cc2c(cc1OC)C(CC(c1ccccc1)c1ccccc1)N(C(N)=O)CC2
InChIKey: GZZRSHXGXPXWFV-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Inhibitory concentration against Melatonin receptor type 1A
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 416.52, ALogP 4.9, HBA 3, HBD 1, PSA 64.79, QED 0.62
Compound (SMILES): CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)C(O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
InChIKey: ZDZOTLJHXYCWBA-OBFJEUQQSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 807.89, ALogP 3.26, HBA 14, HBD 5, PSA 224.45, QED 0.15
Compound (SMILES): COc1cc2c(cc1OC)C(CC(c1ccccc1)c1ccccc1)N(C(=O)C1CCC1)CC2
InChIKey: HXKCMHWWTYZAIX-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Inhibitory concentration against Melatonin receptor type 1B
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 455.6, ALogP 6.15, HBA 3, HBD 0, PSA 38.77, QED 0.43
Compound (SMILES): Cc1cc(N2CCN(C(=O)Nc3ccc(C(C)(C)C)cc3)[C@H](C)C2)nnc1Cl
InChIKey: RVHRWZKXTPOGRJ-OAHLLOKOSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in pH 5.5-induced FLIPR assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 401.94, ALogP 4.48, HBA 4, HBD 1, PSA 61.36, QED 0.81
Compound (SMILES): O=C(OCCF)C1C2CCC(CC1c1ccc(Br)cc1)N2
InChIKey: VLIANQRCIMWNHF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]cyanoimiprimine from serotonin transporter of rat cerebral cortical homogenate
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 356.24, ALogP 3.19, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): O=C(OCCF)C1C2CCC(CC1c1ccc(I)cc1)N2
InChIKey: DRKNLRWFPBQBFH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]cyanoimiprimine from serotonin transporter of rat cerebral cortical homogenate
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 403.24, ALogP 3.03, HBA 3, HBD 1, PSA 38.33, QED 0.62
Compound (SMILES): COc1ccc2c(=O)c3ccccc3oc2c1
InChIKey: HGWDKWJYTURSFE-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 226.23, ALogP 2.95, HBA 3, HBD 0, PSA 39.44, QED 0.6
Compound (SMILES): Cc1ncccc1COc1ccc(S(=O)(=O)N2CCC[C@@](C)(O)[C@@H]2C(=O)NO)cc1
InChIKey: OIJUXVJLPZUPIP-AZUAARDMSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against TNF-alpha release in LPS treated whole blood
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 435.5, ALogP 1.38, HBA 7, HBD 3, PSA 129.06, QED 0.46
Compound (SMILES): Cc1cc(Cl)nnc1N1CCN(C(=O)Nc2nc3ccc(F)cc3s2)[C@H](C)C1
InChIKey: NVFGLGQDPBZIJS-LLVKDONJSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in pH 5.5-induced FLIPR assay
Measurement: IC50 = 226.3 nM (pChEMBL 6.639999866485596)
Descriptors: MW 420.9, ALogP 3.93, HBA 6, HBD 1, PSA 74.25, QED 0.68
Compound (SMILES): COC(=O)c1c(O)cccc1OCCNc1cccc(-c2cc(C(=O)O)no2)c1
InChIKey: GDNDGFOQLUIHEF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 398.37, ALogP 3.02, HBA 8, HBD 3, PSA 131.12, QED 0.39
Compound (SMILES): Cc1ccnnc1N1CCN(C(=O)Nc2ccc(C(C)C)cc2)CC1
InChIKey: DDSSNRNYDRSZOL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in pH 5.5-induced FLIPR assay
Measurement: IC50 = 2783.7 nM (pChEMBL 5.550000190734863)
Descriptors: MW 339.44, ALogP 3.26, HBA 4, HBD 1, PSA 61.36, QED 0.93
Compound (SMILES): Cc1cc(N2CCN(C(=O)Nc3nc4ccc(F)cc4s3)[C@H](C)C2)nnc1Cl
InChIKey: BRPLIJUCKDGXNQ-LLVKDONJSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in pH 5.5-induced FLIPR assay
Measurement: IC50 = 13469 nM (pChEMBL 4.869999885559082)
Descriptors: MW 420.9, ALogP 3.93, HBA 6, HBD 1, PSA 74.25, QED 0.68
Compound (SMILES): O=C(O)C[C@@H](CC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1cnc2c(c1)CCCC2
InChIKey: PQYGSGMXFJNDPV-HSZRJFAPSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibitory concentration for human vitronectin binding to immobilized alphaV-beta5 integrin
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 490.65, ALogP 4.53, HBA 5, HBD 2, PSA 95.42, QED 0.56
Compound (SMILES): Cc1ccnnc1N1CCN(C(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIKey: NHVBQFRBOVAUSQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in pH 5.5-induced FLIPR assay
Measurement: IC50 = 5861 nM (pChEMBL 5.230000019073486)
Descriptors: MW 365.36, ALogP 3.16, HBA 4, HBD 1, PSA 61.36, QED 0.89
Compound (SMILES): CC(C)c1cnc(NC(=O)Cc2ccccc2)s1
InChIKey: IGRZXNLKVUEFDM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of His-tagged CDK2/cyclin E (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 260.36, ALogP 3.45, HBA 3, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): CN1C2CCC1C(C(=O)NCCF)C(c1ccc(I)cc1)C2
InChIKey: TYMDLSGAYXMOMK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]cyanoimiprimine from serotonin transporter of rat cerebral cortical homogenate
Measurement: Ki = 30.8 nM (pChEMBL 7.510000228881836)
Descriptors: MW 416.28, ALogP 2.94, HBA 2, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): CN1C2CCC1C(C(=O)OCCOS(=O)(=O)c1ccccc1)C(c1ccc(Br)cc1)C2
InChIKey: BTIOZVJLBATDGB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]cyanoimiprimine from serotonin transporter of rat cerebral cortical homogenate
Measurement: Ki = 1.65 nM (pChEMBL 8.779999732971191)
Descriptors: MW 508.43, ALogP 3.96, HBA 6, HBD 0, PSA 72.91, QED 0.32
Compound (SMILES): COc1ccc2c(c1)CC/C(=C\c1ccccc1C)C2=O
InChIKey: WHQIWBZNJPZJEZ-LFIBNONCSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in human MCF7 cells assessed as all-trans retinoic acid metabolism
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 278.35, ALogP 4.22, HBA 2, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): COc1cc2c(cc1OC)C(CCc1ccccc1)N(C(C)=O)CC2
InChIKey: KZMBWEHNBRZOCJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Inhibitory concentration against Melatonin receptor type 1A
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 339.44, ALogP 3.78, HBA 3, HBD 0, PSA 38.77, QED 0.83
Compound (SMILES): Cc1ccc(N2CCN(C(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)nn1
InChIKey: OOEYRVHTCMPXGS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in pH 5.5-induced FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.36, ALogP 3.04, HBA 5, HBD 1, PSA 70.59, QED 0.89
Compound (SMILES): COc1ccc2c(c1)CCC(Cc1ccccc1C)C2=O
InChIKey: OODKBBXINVPVST-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in human MCF7 cells assessed as all-trans retinoic acid metabolism
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 280.37, ALogP 3.99, HBA 2, HBD 0, PSA 26.3, QED 0.85
Compound (SMILES): COc1ccc2c(c1)CCC(Cc1ccc(O)cc1)C2=O
InChIKey: QXKFHJXUOCOYOF-UHFFFAOYSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q09128
Assay: Inhibitory activity against 25-hydroxyvitamin D3 24-hydroxylase of rat kidney mitochondria
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 282.34, ALogP 3.39, HBA 3, HBD 1, PSA 46.53, QED 0.94
Compound (SMILES): Cc1ccc(N2CCN(C(=O)Nc3nc4ccc(F)cc4s3)CC2)nn1
InChIKey: HBBOKNZBZPKVOV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in pH 5.5-induced FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.43, ALogP 2.89, HBA 6, HBD 1, PSA 74.25, QED 0.75
Compound (SMILES): O=C(Nc1nc2ccc(F)cc2s1)N1CCN(c2cccnn2)CC1
InChIKey: HRYARCJPLFCEKV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in pH 5.5-induced FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.4, ALogP 2.58, HBA 6, HBD 1, PSA 74.25, QED 0.76
Compound (SMILES): Cc1ccnnc1N1CCN(C(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](C)C1
InChIKey: XJSPKGRVJLLZPU-CYBMUJFWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in pH 5.5-induced FLIPR assay
Measurement: IC50 = 250.7 nM (pChEMBL 6.599999904632568)
Descriptors: MW 379.39, ALogP 3.55, HBA 4, HBD 1, PSA 61.36, QED 0.87
Compound (SMILES): Cc1ccnnc1N1CCN(C(=O)Nc2ccc(C(C)(C)C)cc2)CC1
InChIKey: ABZARQSFHNJRAZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in pH 5.5-induced FLIPR assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 353.47, ALogP 3.44, HBA 4, HBD 1, PSA 61.36, QED 0.9
Compound (SMILES): Cc1cnnc(N2CCN(C(=O)Nc3ccc(C(F)(F)F)cc3)[C@H](C)C2)c1
InChIKey: XYRANXGHUVAMLF-CYBMUJFWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in pH 5.5-induced FLIPR assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 379.39, ALogP 3.55, HBA 4, HBD 1, PSA 61.36, QED 0.87
Compound (SMILES): O=C(O)CC(CC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)C1CNc2ccccc2C1
InChIKey: AJVBWPQQXWRZHQ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibitory concentration for human vitronectin binding to immobilized alphaV-beta3 integrin
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 490.65, ALogP 4.38, HBA 5, HBD 3, PSA 94.56, QED 0.51
Compound (SMILES): Cc1ccc(N2CCN(C(=O)Nc3ccc(C(C)C)cc3)CC2)nn1
InChIKey: VYMDLBDOCBPZBN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in pH 5.5-induced FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.44, ALogP 3.26, HBA 4, HBD 1, PSA 61.36, QED 0.93
Compound (SMILES): Cc1ccc(N2CCN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)nn1
InChIKey: YKTVXTTWHVHCSU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in pH 5.5-induced FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.36, ALogP 3.16, HBA 4, HBD 1, PSA 61.36, QED 0.89
Compound (SMILES): O=C(OCCF)C1C(c2ccc(Br)cc2)CC2CCC1N2CCCF
InChIKey: XXLBWUCJODELRH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]cyanoimiprimine from serotonin transporter of rat cerebral cortical homogenate
Measurement: Ki = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 416.31, ALogP 4.26, HBA 3, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): CN1C2CCC1C(C(=O)NCCF)C(c1ccc(Br)cc1)C2
InChIKey: OGMONSYQNAKIFE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]cyanoimiprimine from serotonin transporter of rat cerebral cortical homogenate
Measurement: Ki = 38.7 nM (pChEMBL 7.409999847412109)
Descriptors: MW 369.28, ALogP 3.1, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(c2cccnn2)CC1
InChIKey: YGSHUJBSKSUTKH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in pH 5.5-induced FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.33, ALogP 2.85, HBA 4, HBD 1, PSA 61.36, QED 0.9
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCN(c2cccnn2)CC1
InChIKey: JKKHWYAGQCYXEK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in pH 5.5-induced FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.33, ALogP 2.73, HBA 5, HBD 1, PSA 70.59, QED 0.9
Compound (SMILES): O=C1/C(=C/c2ccc(-c3ccccc3)cc2)CCc2cc(O)ccc21
InChIKey: NIBJMTYORMTMOV-XSFVSMFZSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q09128
Assay: Inhibitory activity against 25-hydroxyvitamin D3 24-hydroxylase of rat kidney mitochondria
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.39, ALogP 5.27, HBA 2, HBD 1, PSA 37.3, QED 0.65
Compound (SMILES): COc1ccc2c(c1)CC/C(=C\c1cc(C(F)(F)F)ccc1C(F)(F)F)C2=O
InChIKey: IXZZFNHTUJLXGK-XYOKQWHBSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of CYP24 (unknown origin)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 400.32, ALogP 5.95, HBA 2, HBD 0, PSA 26.3, QED 0.46
Compound (SMILES): COc1ccc2c(c1)CCC(Cc1cc(C(F)(F)F)ccc1C(F)(F)F)C2=O
InChIKey: NATHUNAFCLWXGA-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in human MCF7 cells assessed as all-trans retinoic acid metabolism
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 402.33, ALogP 5.72, HBA 2, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): CN(C)c1ccc(/C=C2\CCc3cc(O)ccc3C2=O)cc1
InChIKey: VDXYEGLOBGVAHQ-RVDMUPIBSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in human MCF7 cells assessed as all-trans retinoic acid metabolism
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 293.37, ALogP 3.67, HBA 3, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): COC(=O)c1c(O)cccc1OC/C=C/c1ccc2c(c1)-c1onc(C(=O)O)c1CC2
InChIKey: MXDUYHDWIDZURW-ONEGZZNKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35821
Assay: Binding affinity for mouse protein-tyrosine phosphatase 1B (PTP1B) expressed in COS 7 cells
Measurement: Ki = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 421.41, ALogP 3.72, HBA 7, HBD 2, PSA 119.09, QED 0.58
Compound (SMILES): O=C1/C(=C/c2ccccc2-c2ccccc2)CCc2cc(O)ccc21
InChIKey: WAIMQQFWHHYXCN-XMHGGMMESA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in human MCF7 cells assessed as all-trans retinoic acid metabolism
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 326.4, ALogP 5.27, HBA 2, HBD 1, PSA 37.3, QED 0.65
Compound (SMILES): O=C(Nc1nc2ccc(F)cc2s1)N1CCN(c2ccc(Cl)nn2)CC1
InChIKey: ANAWRHDDQZBTFF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in pH 5.5-induced FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.85, ALogP 3.23, HBA 6, HBD 1, PSA 74.25, QED 0.72
Compound (SMILES): Cc1ccc(N2CCN(C(=O)Nc3ccc(C(C)(C)C)cc3)CC2)nn1
InChIKey: UQINSQHSXRYECT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in pH 5.5-induced FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.47, ALogP 3.44, HBA 4, HBD 1, PSA 61.36, QED 0.9
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2CCN(c3cccnn3)CC2)cc1
InChIKey: VYYGCURJBJPOTR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in pH 5.5-induced FLIPR assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 339.44, ALogP 3.13, HBA 4, HBD 1, PSA 61.36, QED 0.91
Compound (SMILES): COc1cc2c(cc1OC)C(CCc1ccccc1)N(C=O)CC2
InChIKey: ZWBRXWDAHPYWEZ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Inhibitory concentration against Melatonin receptor type 1A
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 325.41, ALogP 3.39, HBA 3, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCN(c3cccnn3)CC2)cc1
InChIKey: WBCBOOMUTXFWQD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in pH 5.5-induced FLIPR assay
Measurement: IC50 = 13286 nM (pChEMBL 4.880000114440918)
Descriptors: MW 325.42, ALogP 2.95, HBA 4, HBD 1, PSA 61.36, QED 0.94
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(c2ccc(Cl)nn2)CC1
InChIKey: BNTXFVQWVFDMGM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in pH 5.5-induced FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.78, ALogP 3.5, HBA 4, HBD 1, PSA 61.36, QED 0.86
Compound (SMILES): CN1C2CCC1C(C(=O)OCCOS(=O)(=O)c1ccccc1)C(c1ccc(I)cc1)C2
InChIKey: DXDNFTZMINGRGD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]cyanoimiprimine from serotonin transporter of rat cerebral cortical homogenate
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 555.43, ALogP 3.81, HBA 6, HBD 0, PSA 72.91, QED 0.22
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCN(c2ccc(Cl)nn2)CC1
InChIKey: GSJAPXOLSMMPBE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in pH 5.5-induced FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.78, ALogP 3.38, HBA 5, HBD 1, PSA 70.59, QED 0.85
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(Br)cc1)N2
InChIKey: LMRGRSBZWRBHCS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]cyanoimiprimine from serotonin transporter of rat cerebral cortical homogenate
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 324.22, ALogP 2.85, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): COc1ccc2c(c1)CC/C(=C\c1ccccc1Br)C2=O
InChIKey: ZHOQTMYSBFYMPC-GXDHUFHOSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q09128
Assay: Inhibitory activity against 25-hydroxyvitamin D3 24-hydroxylase of rat kidney mitochondria
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 343.22, ALogP 4.67, HBA 2, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): COc1ccc2c(c1)CC/C(=C\c1ccc(O)cc1)C2=O
InChIKey: XQNOKJZNMHDSFF-GXDHUFHOSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF ketonase activity using phenylpyruvate as substrate
Measurement: IC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 280.32, ALogP 3.61, HBA 3, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): COC(=O)c1c(O)cccc1OC/C=C/c1cccc(-c2onc(C(=O)O)c2CO)c1
InChIKey: DQSRCEFDWMQCCV-GQCTYLIASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 425.39, ALogP 3.12, HBA 8, HBD 3, PSA 139.32, QED 0.46
Compound (SMILES): CC1CN(CCOc2ccccc2Cc2ccccc2)CCO1
InChIKey: KNAMIYDBEIAANZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human recombinant dopamine receptor D2L
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 311.42, ALogP 3.38, HBA 3, HBD 0, PSA 21.7, QED 0.82
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c(-c3ccccc3)cc(-c3ccc(N)cc3)oc2=O)cc1
InChIKey: SMSIQUPBSSSMRC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine Prostaglandin G/H synthase 2
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 417.49, ALogP 4.63, HBA 5, HBD 1, PSA 90.37, QED 0.49
Compound (SMILES): C[C@@H](NC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)cc1
InChIKey: DCESBVWXVDPRFT-LLVKDONJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human thrombin activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.88, ALogP 2.52, HBA 5, HBD 2, PSA 87.74, QED 0.8
Compound (SMILES): NC1=NCCNCC1
InChIKey: IXHBPEZYQPMRPN-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory concentration against Endothelial nitric oxide synthase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 113.16, ALogP -0.66, HBA 3, HBD 2, PSA 50.41, QED 0.44
Compound (SMILES): c1ccc(Cc2ccccc2OCCN2CCN(c3ccccc3)CC2)cc1
InChIKey: NVQDXWHJCOYHFG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human recombinant dopamine receptor D2L
Measurement: Ki = 4188 nM (pChEMBL 5.380000114440918)
Descriptors: MW 372.51, ALogP 4.48, HBA 3, HBD 0, PSA 15.71, QED 0.61
Compound (SMILES): CN1CC(C(CC(=O)O)CC2CCN(C(=O)CCc3ccc4c(n3)NCCC4)CC2)Cc2ccccc21
InChIKey: JJAXPFWZGVIPSO-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibitory concentration for human vitronectin binding to immobilized alphaV-beta5 integrin
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 504.68, ALogP 4.4, HBA 5, HBD 2, PSA 85.77, QED 0.55
Compound (SMILES): O=c1c(-c2ccc(O)cc2)c(SCc2ccncc2)oc2cc(O)ccc12
InChIKey: BPDKECPLBRDXTH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Apparent Ki against human aromatase
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 377.42, ALogP 4.56, HBA 6, HBD 2, PSA 83.56, QED 0.51
Compound (SMILES): Cc1ccc(Nc2ncnn3cc(C)c(C)c23)cc1O
InChIKey: NSSREJILCYZENK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 268.32, ALogP 3.1, HBA 5, HBD 2, PSA 62.45, QED 0.75
Compound (SMILES): Oc1ccccc1Br
InChIKey: VADKRMSMGWJZCF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibitory effect on human reticulocyte 15-lipoxygenase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 173.01, ALogP 2.15, HBA 1, HBD 1, PSA 20.23, QED 0.64
Compound (SMILES): Oc1cccc(Br)c1
InChIKey: MNOJRWOWILAHAV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibitory effect on human reticulocyte 15-lipoxygenase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 173.01, ALogP 2.15, HBA 1, HBD 1, PSA 20.23, QED 0.64
Compound (SMILES): COc1cc2c(cc1OC)C(CC(c1ccccc1)c1ccccc1)N(C=O)CC2
InChIKey: ISVXVFYNYLBSKA-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Inhibitory concentration against Melatonin receptor type 1A
Measurement: IC50 = 621 nM (pChEMBL 6.210000038146973)
Descriptors: MW 401.51, ALogP 4.98, HBA 3, HBD 0, PSA 38.77, QED 0.52
Compound (SMILES): Cc1cc2c3c(c1)c(C1=C(c4cnc5ccccn45)C(=O)NC1=O)cn3CCN(C(=O)N1CCCCC1)C2
InChIKey: LQESNGDPCQOCKO-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P22694
Assay: Inhibition of human Protein kinase A beta
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 508.58, ALogP 3.59, HBA 6, HBD 1, PSA 91.95, QED 0.42
Compound (SMILES): CCCN(CCC)[C@H]1CCc2c(cccc2-c2ccc(OC)cc2)C1
InChIKey: GVCDQMYEZBECJU-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Inhibition of [3H]-5-HT binding to rat 5-hydroxytryptamine 7 receptor
Measurement: Ki = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 337.51, ALogP 5.34, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCCCC1)CC2
InChIKey: HRJWTAWVFDCTGO-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G3
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 512.55, ALogP 3.42, HBA 6, HBD 1, PSA 91.95, QED 0.42
Compound (SMILES): CCC(=O)N1CCc2cc(OC)c(OC)cc2C1CC(c1ccccc1)c1ccccc1
InChIKey: LHBDWAXTUIQZGX-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Inhibitory concentration against Melatonin receptor type 1A
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 429.56, ALogP 5.76, HBA 3, HBD 0, PSA 38.77, QED 0.48
Compound (SMILES): COc1cccc2c1CCN(C(C)=O)C2CC(c1ccccc1)c1ccccc1
InChIKey: WUHQKQYQYZTHRU-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Inhibitory concentration against Melatonin receptor type 1A
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 385.51, ALogP 5.36, HBA 2, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)c(-c3ccc(S(C)(=O)=O)cc3)c(=O)o2)cc1
InChIKey: AVUUCASFFDRBJI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine Prostaglandin G/H synthase 2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 432.5, ALogP 5.05, HBA 5, HBD 0, PSA 73.58, QED 0.44
Compound (SMILES): COC(=O)c1c(O)cccc1OC/C=C/c1cccc(-c2onc(C(=O)O)c2N)c1
InChIKey: YTVRHCPRVOWGNG-GQCTYLIASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 410.38, ALogP 3.21, HBA 8, HBD 3, PSA 145.11, QED 0.5
Compound (SMILES): COc1ccc2c(c1)CCN(C(C)=O)C2CC(c1ccccc1)c1ccccc1
InChIKey: PRVSXJURXMWXPL-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Inhibitory concentration against Melatonin receptor type 1B
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 385.51, ALogP 5.36, HBA 2, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c(-c3ccccc3)cc(-c3ccc([N+](=O)[O-])cc3)oc2=O)cc1
InChIKey: XJZDQMGPHSDCSY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine Prostaglandin G/H synthase 2
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 447.47, ALogP 4.95, HBA 6, HBD 0, PSA 107.49, QED 0.32
Compound (SMILES): COc1ccc2ccccc2c1CCCCN1CCN(CC(c2ccc(F)cc2)N2CCN(C)CC2)CC1
InChIKey: KLYBPNHUSHFSOF-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Tested for inhibition of binding to MC4 receptor
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 518.72, ALogP 4.92, HBA 5, HBD 0, PSA 22.19, QED 0.35
Compound (SMILES): O=c1c2c(O)cc(O)cc2oc2c(O)ccc(O)c12
InChIKey: MPXAWSABMVLIBU-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of recombinant human CK1epsilon expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.2, ALogP 1.77, HBA 6, HBD 4, PSA 111.13, QED 0.36
Compound (SMILES): Cc1cc2c(Nc3ccc(C)c(O)c3)ncnn2c1
InChIKey: BNJHLXRPLVJJDL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin)
Measurement: IC50 = 654 nM (pChEMBL 6.179999828338623)
Descriptors: MW 254.29, ALogP 2.8, HBA 5, HBD 2, PSA 62.45, QED 0.74
Compound (SMILES): COc1ccc(N2CCN(C(=O)Nc3nc4ccc(F)cc4s3)CC2)nn1
InChIKey: DLLYTLZCTKDSBS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in pH 5.5-induced FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.43, ALogP 2.59, HBA 7, HBD 1, PSA 83.48, QED 0.74
Compound (SMILES): Cc1ccc(Nc2ncnn3c(C)ccc23)cc1O
InChIKey: QFAYCQKPUDKQJB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of Epidermal growth factor receptor
Measurement: IC50 = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 254.29, ALogP 2.8, HBA 5, HBD 2, PSA 62.45, QED 0.74
Compound (SMILES): COc1cc2c(cc1OC)C(CC(c1ccccc1)c1ccccc1)N(C(C)=O)CC2
InChIKey: MYRDIKPCKNULKX-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Inhibitory concentration against Melatonin receptor type 1A
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 415.53, ALogP 5.37, HBA 3, HBD 0, PSA 38.77, QED 0.54
Compound (SMILES): Cc1cc(Cl)nnc1N1CCN(C(=O)Nc2ccc(C(C)(C)C)cc2)CC1
InChIKey: FVIXHIKHIASKHU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in pH 5.5-induced FLIPR assay
Measurement: IC50 = 300.7 nM (pChEMBL 6.519999980926514)
Descriptors: MW 387.92, ALogP 4.09, HBA 4, HBD 1, PSA 61.36, QED 0.84
Compound (SMILES): Cc1cnnc(N2CCN(C(=O)Nc3ccc(C(C)(C)C)cc3)CC2)c1
InChIKey: ZTLCIIHBZDCHAE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in pH 5.5-induced FLIPR assay
Measurement: IC50 = 2642 nM (pChEMBL 5.579999923706055)
Descriptors: MW 353.47, ALogP 3.44, HBA 4, HBD 1, PSA 61.36, QED 0.9
Compound (SMILES): COc1cc2c(cc1OC)C(CCc1ccccc1)N(C(N)=O)CC2
InChIKey: LRUYQFPAGKMIKJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Inhibitory concentration against Melatonin receptor type 1A
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 340.42, ALogP 3.31, HBA 3, HBD 1, PSA 64.79, QED 0.91
Compound (SMILES): CC(=O)N1CCc2ccccc2C1CC(c1ccccc1)c1ccccc1
InChIKey: DTGBUJPNKXQMRG-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Inhibitory concentration against Melatonin receptor type 1A
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 355.48, ALogP 5.35, HBA 1, HBD 0, PSA 20.31, QED 0.62
Compound (SMILES): Cc1cnnc(N2CCN(C(=O)Nc3ccc(C(C)C)cc3)CC2)c1
InChIKey: FCZYNCNEKGBNRT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in pH 5.5-induced FLIPR assay
Measurement: IC50 = 20336 nM (pChEMBL 4.690000057220459)
Descriptors: MW 339.44, ALogP 3.26, HBA 4, HBD 1, PSA 61.36, QED 0.93
Compound (SMILES): O=C1C2CCN(CC2)C1(CO)CO
InChIKey: RFBVBRVVOPAAFS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 185.22, ALogP -1, HBA 4, HBD 2, PSA 60.77, QED 0.58