lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)C(Cc1ccc(Oc2ccccc2)cc1)Oc1ccc(Cl)cc1
InChIKey: MSSRKTSVXGKBDH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human HepG2 cells co-transfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 368.82, ALogP 5.21, HBA 3, HBD 1, PSA 55.76, QED 0.62
Compound (SMILES): O=C(O)[C@@H](Cc1ccc(Oc2ccccc2)cc1)Oc1ccc(Cl)cc1
InChIKey: MSSRKTSVXGKBDH-HXUWFJFHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human HepG2 cells co-transfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 368.82, ALogP 5.21, HBA 3, HBD 1, PSA 55.76, QED 0.62
Compound (SMILES): O=C(O)[C@H](Cc1ccc(Oc2ccccc2)cc1)Oc1ccc(Cl)cc1
InChIKey: MSSRKTSVXGKBDH-FQEVSTJZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human HepG2 cells co-transfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 368.82, ALogP 5.21, HBA 3, HBD 1, PSA 55.76, QED 0.62
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)Oc1ccc(Cl)cc1
InChIKey: DYZWIPDIDSFNLE-FQEVSTJZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human HepG2 cells co-transfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 352.82, ALogP 5.08, HBA 2, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2cccs2)cc1)Oc1ccc(Cl)cc1
InChIKey: KCXRTOMBQGOLRH-KRWDZBQOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human HepG2 cells co-transfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 358.85, ALogP 5.14, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): O=[N+]([O-])c1ccc(N2CC3CC(C2)N3)cc1
InChIKey: PXAFGZLHQCJYKN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]alpha-bungarotoxin form alpha7 nAChR in rat cortex
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 219.24, ALogP 1.15, HBA 4, HBD 1, PSA 58.41, QED 0.6
Compound (SMILES): Clc1ccc(N2CC3CC(C2)N3)nn1
InChIKey: GGFYYCGAEIOYTF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]alpha-bungarotoxin form alpha7 nAChR in rat cortex
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 210.67, ALogP 0.68, HBA 4, HBD 1, PSA 41.05, QED 0.74
Compound (SMILES): CN1C2CC1CN(c1ccc(Cl)nc1)C2
InChIKey: ADHHRRUNCOLIPU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]alpha-bungarotoxin form alpha7 nAChR in rat cortex
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 223.71, ALogP 1.63, HBA 3, HBD 0, PSA 19.37, QED 0.68
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3ncc(CO)s3)n2)c1
InChIKey: XZSYGIPHRZNQNN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAP70
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 312.4, ALogP 3.45, HBA 6, HBD 2, PSA 70.93, QED 0.77
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3nc(C)c(C(=O)N[C@@H](C)CO)s3)n2)c1
InChIKey: PEGXADGTBNRSGV-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAP70
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 397.5, ALogP 3.38, HBA 7, HBD 3, PSA 100.03, QED 0.59
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2ccccc2Br)n3C)ccn1
InChIKey: CZIWFHCZBYABCG-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf by ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 452.31, ALogP 4.63, HBA 6, HBD 2, PSA 81.07, QED 0.46
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2cccc(Br)c2)n3C)ccn1
InChIKey: QAJOXJZSGDUPMT-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf by ELISA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 452.31, ALogP 4.63, HBA 6, HBD 2, PSA 81.07, QED 0.46
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2ccc(Br)cc2)n3C)ccn1
InChIKey: XLZSBGWFJTXBDS-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 452.31, ALogP 4.63, HBA 6, HBD 2, PSA 81.07, QED 0.46
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2ccccc2C(F)(F)F)n3C)ccn1
InChIKey: SPKYRQNKOGIYIX-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf by ELISA
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 441.41, ALogP 4.88, HBA 6, HBD 2, PSA 81.07, QED 0.46
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CCN(CC(F)(F)F)C3)CC2)nc1
InChIKey: FOQOGEKCYXBRDV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 515.61, ALogP 5.5, HBA 6, HBD 2, PSA 74.49, QED 0.44
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CCN(CCO)C3)CC2)nc1
InChIKey: JXONLPOCIBGKJY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in mammalian cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 477.63, ALogP 3.93, HBA 7, HBD 3, PSA 94.72, QED 0.47
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CCN(CC(=O)O)C3)CC2)nc1
InChIKey: ZBBFNHDLHQDVMB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 491.62, ALogP 4.02, HBA 7, HBD 3, PSA 111.79, QED 0.45
Compound (SMILES): NC(=O)CN1CCC2(CCN(c3ccc(C(=O)Nc4cc(-c5cccs5)ccc4N)cn3)CC2)C1
InChIKey: FHRUVVOXWGOVFG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 490.63, ALogP 3.42, HBA 7, HBD 3, PSA 117.58, QED 0.46
Compound (SMILES): C[C@@](O)(COc1ccc(C#N)cc1)C(=O)Nc1ccc(C#N)c(I)c1
InChIKey: RXSZCFAPSDTELY-GOSISDBHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to Androgen receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 447.23, ALogP 2.8, HBA 5, HBD 2, PSA 106.14, QED 0.69
Compound (SMILES): O=S(=O)(/C=C/c1ccccc1)Oc1ccccc1
InChIKey: MIQFBVNMSNEFFS-VAWYXSNFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 260.31, ALogP 3.07, HBA 3, HBD 0, PSA 43.37, QED 0.79
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3ccc(OC)cc3)C2)cc1
InChIKey: LJYNEMRCASTSJC-NMXAJACMSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 560.65, ALogP 3.7, HBA 7, HBD 4, PSA 129.23, QED 0.26
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3cccc(OC)c3)C2)cc1
InChIKey: CUWQWPONTQQRRZ-NMXAJACMSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 560.65, ALogP 3.7, HBA 7, HBD 4, PSA 129.23, QED 0.26
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3ccccc3OC)C2)cc1
InChIKey: FWDQHCMQPLYEEB-GPNIZQGCSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 560.65, ALogP 3.7, HBA 7, HBD 4, PSA 129.23, QED 0.26
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3ccc4c(c3)OCO4)C2)cc1
InChIKey: VKXFSAYDXXXNGC-JKGBFCRXSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 574.63, ALogP 3.42, HBA 8, HBD 4, PSA 138.46, QED 0.27
Compound (SMILES): Clc1cc(NCc2cccs2)n2nccc2n1
InChIKey: CYMQFMRIPVOICF-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGI6
Assay: Inhibition of Kca2.3 channel expressed in HEK293 cells by thallium flux assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 264.74, ALogP 3.06, HBA 5, HBD 1, PSA 42.22, QED 0.74
Compound (SMILES): CC(=O)Nc1cc(-c2cc(F)cc(O[C@H]3CCN(C)C3)c2)nc(-n2nc(C)cc2C)n1
InChIKey: KNRXPSXSKMZADD-SFHVURJKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 424.48, ALogP 3.13, HBA 7, HBD 1, PSA 85.17, QED 0.68
Compound (SMILES): Oc1ccc(C2=C(c3ccc(OCCN4CCCC4)cc3)c3ccc(F)cc3OCC2)cc1
InChIKey: BSVZGMIZZFSSFC-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescein labeled estradiol from human recombinant ERbeta expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 445.53, ALogP 5.75, HBA 4, HBD 1, PSA 41.93, QED 0.52
Compound (SMILES): Oc1cccc(C2=C(c3ccc(OCCN4CCCC4)cc3)c3ccc(F)cc3OCC2)c1
InChIKey: FDIUAXKVVLMXEX-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescein labeled estradiol from human recombinant ERbeta expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 445.53, ALogP 5.75, HBA 4, HBD 1, PSA 41.93, QED 0.52
Compound (SMILES): Fc1ccc(C2=C(c3ccc(OCCN4CCCC4)cc3)c3ccc(F)cc3OCC2)cc1
InChIKey: DVBULXMSJAHUEU-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescein labeled estradiol from human recombinant ERbeta expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 447.53, ALogP 6.18, HBA 3, HBD 0, PSA 21.7, QED 0.45
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(OCCN4CCCC4)cc3)c3ccc(F)cc3OCC2)cc1
InChIKey: RCFINIDYFAQFJK-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescein labeled estradiol from human recombinant ERbeta expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 507.63, ALogP 5.45, HBA 5, HBD 0, PSA 55.84, QED 0.43
Compound (SMILES): O=C(O)[C@H](Cc1ccc(C(F)(F)F)cc1)Oc1ccc(Cl)cc1
InChIKey: GKKPZUKGEAWMMS-AWEZNQCLSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human HepG2 cells co-transfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 344.72, ALogP 4.43, HBA 2, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2cccc(C(F)(F)F)c2)n3C)ccn1
InChIKey: NIYVAWAYJCPRAH-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf by ELISA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 441.41, ALogP 4.88, HBA 6, HBD 2, PSA 81.07, QED 0.46
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2ccc(C(F)(F)F)cc2)n3C)ccn1
InChIKey: CXFRHBLGAYVQFD-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf by ELISA
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 441.41, ALogP 4.88, HBA 6, HBD 2, PSA 81.07, QED 0.46
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2cccc(C(C)(C)C)c2)n3C)ccn1
InChIKey: SILANKVZJSUJHJ-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf by ELISA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 429.52, ALogP 5.16, HBA 6, HBD 2, PSA 81.07, QED 0.46
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NC(=O)CC(c1ccccc1)c1ccccn1
InChIKey: XPEMILVWHHWGBE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor in guinea pig ileum assessed as inhibition of histamine-induced positive chronotropic activity
Measurement: Kd = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 376.46, ALogP 2.6, HBA 4, HBD 4, PSA 106.55, QED 0.28
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NC(=O)CC(c1ccc(F)cc1)c1ccccn1
InChIKey: UTJRWVBWVPCMQL-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at histamine H2 receptor in guinea pig spontaneously beating right atrium assessed as positive chronotropic activity
Measurement: EC50 = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 394.45, ALogP 2.74, HBA 4, HBD 4, PSA 106.55, QED 0.27
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NC(=O)CC(c1ccccc1)c1nccs1
InChIKey: SGQYOPBUMICDBU-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor in guinea pig ileum assessed as inhibition of histamine-induced positive chronotropic activity
Measurement: Kd = 4677.35 nM (pChEMBL 5.329999923706055)
Descriptors: MW 382.49, ALogP 2.66, HBA 5, HBD 4, PSA 106.55, QED 0.27
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NC(=O)CC(c1ccc(F)c(F)c1)c1nccs1
InChIKey: QUIMJSLKSHDXOA-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor in guinea pig ileum assessed as inhibition of histamine-induced positive chronotropic activity
Measurement: Kd = 4677.35 nM (pChEMBL 5.329999923706055)
Descriptors: MW 418.47, ALogP 2.94, HBA 5, HBD 4, PSA 106.55, QED 0.26
Compound (SMILES): CC(=O)N1CCC2(CCN(c3ccc(C(=O)Nc4cc(-c5cccs5)ccc4N)cn3)C2)C1
InChIKey: NMYJHEVKOMVYHA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in mammalian cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 461.59, ALogP 4.09, HBA 6, HBD 2, PSA 91.56, QED 0.57
Compound (SMILES): CC(=O)N1CC2(CCN(c3ccc(C(=O)Nc4cc(-c5cccs5)ccc4N)cn3)CC2)C1
InChIKey: MDMBPFYECCKNBK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in mammalian cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 461.59, ALogP 4.09, HBA 6, HBD 2, PSA 91.56, QED 0.57
Compound (SMILES): CC(=O)N1CCC2(CCCN(c3ccc(C(=O)Nc4cc(-c5cccs5)ccc4N)cn3)C2)C1
InChIKey: XEFVDOQLJDPHEO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in mammalian cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 475.62, ALogP 4.48, HBA 6, HBD 2, PSA 91.56, QED 0.54
Compound (SMILES): CC(=O)N1CCCC12CCN(c1ccc(C(=O)Nc3cc(-c4cccs4)ccc3N)cn1)CC2
InChIKey: SYXDLYZTGGHKHH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: Ki = 16740 nM (pChEMBL 4.78000020980835)
Descriptors: MW 475.62, ALogP 4.63, HBA 6, HBD 2, PSA 91.56, QED 0.54
Compound (SMILES): COc1ccc(OS(=O)(=O)/C=C/c2ccccc2)cc1
InChIKey: VGUBZZARCMBYLX-VAWYXSNFSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of ED-tagged Nrf2 in human U2OS cells co-expressing Keap1 assessed as induction of NRF2 translocation to nucleus after 6 hrs by beta-galactosidase based chemiluminescent assay
Measurement: EC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 290.34, ALogP 3.07, HBA 4, HBD 0, PSA 52.6, QED 0.79
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3cccc(C#N)c3)C2)cc1
InChIKey: AMWYWNMCYBNFMO-RXBHZZDJSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 555.64, ALogP 3.56, HBA 7, HBD 4, PSA 143.79, QED 0.28
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3cccc(Cl)c3)C2)cc1
InChIKey: NWDSKQPCBSNNRO-GPNIZQGCSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 565.07, ALogP 4.35, HBA 6, HBD 4, PSA 120, QED 0.27
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3cccc(C(F)(F)F)c3)C2)cc1
InChIKey: WLYRERZDPMFDFL-GPNIZQGCSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 598.62, ALogP 4.71, HBA 6, HBD 4, PSA 120, QED 0.25
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3ccccc3)C2)cc1
InChIKey: HJYMHTFRYBMHRW-GPNIZQGCSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 530.63, ALogP 3.69, HBA 6, HBD 4, PSA 120, QED 0.3
Compound (SMILES): Oc1ccc(C2=C(c3ccc(OCCN4CCCCC4)cc3)c3ccc(F)cc3OCC2)cc1
InChIKey: FBXAGOZMKWMERY-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescein labeled estradiol from human recombinant ERbeta expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 8.78 nM (pChEMBL 8.0600004196167)
Descriptors: MW 459.56, ALogP 6.14, HBA 4, HBD 1, PSA 41.93, QED 0.48
Compound (SMILES): Oc1ccc(C2=C(c3ccc(OCCN4CCCC4)cc3)CCOc3cc(F)ccc32)cc1
InChIKey: IOVMPPWOKWVVJR-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescein labeled estradiol from human recombinant ERbeta expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 17.33 nM (pChEMBL 7.760000228881836)
Descriptors: MW 445.53, ALogP 5.75, HBA 4, HBD 1, PSA 41.93, QED 0.52
Compound (SMILES): CN(C)CCOc1ccc(C2=C(c3cccs3)CCOc3ccccc32)cc1
InChIKey: HQYSNGHACUNEIS-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62986
Assay: Displacement of [3H]estradiol from ERbeta receptor in rat uteri cytosol by competitive radiometric binding assay
Measurement: IC50 = 828 nM (pChEMBL 6.079999923706055)
Descriptors: MW 391.54, ALogP 5.43, HBA 4, HBD 0, PSA 21.7, QED 0.56
Compound (SMILES): Cc1ccc(CC2=C(c3ccc(OCCN4CCCC4)cc3)c3ccccc3OCC2)cc1
InChIKey: VNXCCXOYYYSQGO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06211
Assay: Displacement of [3H]estradiol from ERalpha in rat uteri cytosol by competitive radiometric binding assay
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 439.6, ALogP 6.3, HBA 3, HBD 0, PSA 21.7, QED 0.43
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3nccs3)n2)c1
InChIKey: GVWNNKNAVOPJNV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAP70
Measurement: Ki = 419.1 nM (pChEMBL 6.380000114440918)
Descriptors: MW 282.37, ALogP 3.96, HBA 5, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): COc1cc(Nc2nccc(-c3nccs3)n2)cc(C(F)(F)F)c1
InChIKey: QPSIQVQZGHKFDD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAP70
Measurement: Ki = 2145 nM (pChEMBL 5.670000076293945)
Descriptors: MW 352.34, ALogP 4.37, HBA 6, HBD 1, PSA 59.93, QED 0.76
Compound (SMILES): Oc1cc(Nc2nccc(-c3nccs3)n2)cc(C(F)(F)F)c1
InChIKey: LDMSFYNGFVTKRW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAP70
Measurement: Ki = 754 nM (pChEMBL 6.119999885559082)
Descriptors: MW 338.31, ALogP 4.07, HBA 6, HBD 2, PSA 70.93, QED 0.75
Compound (SMILES): COc1cc(Nc2nccc(-c3nccs3)n2)cc(OC)c1
InChIKey: GQUIEPYFROOKLV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAP70
Measurement: Ki = 318 nM (pChEMBL 6.5)
Descriptors: MW 314.37, ALogP 3.36, HBA 7, HBD 1, PSA 69.16, QED 0.78
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2ccc(C(C)(C)C)cc2)n3C)ccn1
InChIKey: BFYVTUFBMUDKGI-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf by ELISA
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 429.52, ALogP 5.16, HBA 6, HBD 2, PSA 81.07, QED 0.46
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3c(c2)nc(NC2CCCCC2)n3C)ccn1
InChIKey: OCSWVESLWGIRIA-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf by ELISA
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 379.46, ALogP 3.86, HBA 6, HBD 2, PSA 81.07, QED 0.7
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3c(c2)nc(NCC2CCCCC2)n3C)ccn1
InChIKey: AELMZARIIRBFQD-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf by ELISA
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 393.49, ALogP 4.11, HBA 6, HBD 2, PSA 81.07, QED 0.66
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2cccc(-c4ccncc4)c2)n3C)ccn1
InChIKey: NELAFYWTTAJIPE-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf by ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 450.5, ALogP 4.93, HBA 7, HBD 2, PSA 93.96, QED 0.38
Compound (SMILES): CC(C(=O)NC(=N)NCCCc1c[nH]cn1)c1ccccc1
InChIKey: AECNWVFAWBLCAX-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor in guinea pig ileum assessed as inhibition of histamine-induced positive chronotropic activity
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 299.38, ALogP 1.79, HBA 3, HBD 4, PSA 93.66, QED 0.37
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CC2)CNc2ccccc23)nc1
InChIKey: YBCAQIYOMLXOOO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: Ki = 10250 nM (pChEMBL 4.989999771118164)
Descriptors: MW 481.63, ALogP 5.61, HBA 6, HBD 3, PSA 83.28, QED 0.33
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CCCC3=O)CC2)nc1
InChIKey: FWKBFPQWMNWVEP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 446.58, ALogP 4.98, HBA 6, HBD 2, PSA 88.32, QED 0.55
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CCCC3O)CC2)nc1
InChIKey: DVGFVGFAANTCRO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: Ki = 9420 nM (pChEMBL 5.03000020980835)
Descriptors: MW 448.59, ALogP 4.78, HBA 6, HBD 3, PSA 91.48, QED 0.5
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CCNC3=O)CC2)nc1
InChIKey: HWMRDBKBMQHAFV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in mammalian cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 447.56, ALogP 3.75, HBA 6, HBD 3, PSA 100.35, QED 0.53
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(CC)C2)cc1
InChIKey: AMISGKITNKHXTK-IAXKEJLGSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 468.55, ALogP 2.51, HBA 6, HBD 4, PSA 120, QED 0.42
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(CC3CC3)C2)cc1
InChIKey: DPTWSDMDTMQUMF-GITCGBDTSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 494.59, ALogP 2.9, HBA 6, HBD 4, PSA 120, QED 0.38
Compound (SMILES): COC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3ccc(O)cc3)C2)cc1
InChIKey: ZETHWWBQKDKSDJ-NASUQTAISA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 532.6, ALogP 3.01, HBA 7, HBD 5, PSA 140.23, QED 0.27
Compound (SMILES): Cc1cccc(Nc2nccc(-c3nccs3)n2)c1
InChIKey: NYGKSLDYPFTJBU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAP70
Measurement: Ki = 1551 nM (pChEMBL 5.809999942779541)
Descriptors: MW 268.35, ALogP 3.65, HBA 5, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3ncc(C)s3)n2)c1
InChIKey: LZQTVVQZQUWSAI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAP70
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 296.4, ALogP 4.27, HBA 5, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3nc(CO)cs3)n2)c1
InChIKey: UPRPVDAEXQKBSI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAP70
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 312.4, ALogP 3.45, HBA 6, HBD 2, PSA 70.93, QED 0.77
Compound (SMILES): CCn1c(Nc2ccc(Br)cc2)nc2cc(Oc3ccnc(C(=O)NC)c3)ccc21
InChIKey: OCRUKNPFPIICEW-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf by ELISA
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 466.34, ALogP 5.11, HBA 6, HBD 2, PSA 81.07, QED 0.41
Compound (SMILES): CCNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2ccc(Br)cc2)n3C)ccn1
InChIKey: UVIZFSBFHNHFCO-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf by ELISA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 466.34, ALogP 5.02, HBA 6, HBD 2, PSA 81.07, QED 0.42
Compound (SMILES): Cn1c(Nc2ccc(Br)cc2)nc2cc(Oc3ccnc(C(=O)NCCC4CNCCO4)c3)ccc21
InChIKey: UVHWVZCBNZYLKV-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf by ELISA
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 551.45, ALogP 4.38, HBA 8, HBD 3, PSA 102.33, QED 0.3
Compound (SMILES): CC(CC(=O)NC(=N)NCCCc1c[nH]cn1)c1cccs1
InChIKey: MCAARVUCNCRTPF-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Activity at human recombinant histamine H2 receptor-Gsalpha fusion protein expressed in Sf9 cells by steady-state GTPase activity assay
Measurement: EC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 319.43, ALogP 2.24, HBA 4, HBD 4, PSA 93.66, QED 0.36
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NC(=O)c1ccccc1
InChIKey: GUXOMTZBNDDVQC-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor in guinea pig ileum assessed as inhibition of histamine-induced positive chronotropic activity
Measurement: Kd < 10000 nM (pChEMBL 5)
Descriptors: MW 271.32, ALogP 1.3, HBA 3, HBD 4, PSA 93.66, QED 0.37
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NC(=O)Cc1ccccc1
InChIKey: WVGMEGPGIYKHTE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor in guinea pig ileum assessed as inhibition of histamine-induced positive chronotropic activity
Measurement: Kd = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 285.35, ALogP 1.23, HBA 3, HBD 4, PSA 93.66, QED 0.37
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NC(=O)CCc1ccccc1
InChIKey: PUDXEVBPMISDEU-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor in guinea pig ileum assessed as inhibition of histamine-induced positive chronotropic activity
Measurement: Kd = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 299.38, ALogP 1.62, HBA 3, HBD 4, PSA 93.66, QED 0.36
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CC2)CNC3=O)nc1
InChIKey: BHUJWKLXOJFZOZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: Ki = 10980 nM (pChEMBL 4.960000038146973)
Descriptors: MW 433.54, ALogP 3.36, HBA 6, HBD 3, PSA 100.35, QED 0.43
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CC2)CNC(=O)C3)nc1
InChIKey: UOGVQPFUBRCCIE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: Ki = 8699 nM (pChEMBL 5.059999942779541)
Descriptors: MW 447.56, ALogP 3.75, HBA 6, HBD 3, PSA 100.35, QED 0.53
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CC2)NC(=O)NC3=O)nc1
InChIKey: PLMLXVWSKONFFN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: Ki = 9070 nM (pChEMBL 5.039999961853027)
Descriptors: MW 462.54, ALogP 2.82, HBA 7, HBD 4, PSA 129.45, QED 0.35
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CC2)NCNC3=O)nc1
InChIKey: MBPWBRLIXYHMKP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: Ki = 7540 nM (pChEMBL 5.119999885559082)
Descriptors: MW 448.55, ALogP 2.66, HBA 7, HBD 4, PSA 112.38, QED 0.46
Compound (SMILES): COc1ccc(NS(=O)(=O)/C=C/c2ccccc2)cc1
InChIKey: OCHSTFBIKFCACY-VAWYXSNFSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 289.36, ALogP 3.11, HBA 3, HBD 1, PSA 55.4, QED 0.92
Compound (SMILES): O=C(O)c1cccc(NS(=O)(=O)/C=C/c2ccccc2)c1
InChIKey: XCLRXFSRZUJEQY-MDZDMXLPSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 303.34, ALogP 2.8, HBA 3, HBD 2, PSA 83.47, QED 0.89
Compound (SMILES): Cc1nnc(C)n1C1CCN(C(C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1
InChIKey: ZHSPLCRKVQNOGM-VXLWULRPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: IC50 = 849 nM (pChEMBL 6.070000171661377)
Descriptors: MW 409.58, ALogP 3.97, HBA 5, HBD 1, PSA 63.05, QED 0.75
Compound (SMILES): Cc1nnc(C(C)C)n1C1CCN(C(C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1
InChIKey: PISDDJAHCRTSLZ-WIIYFNMSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 437.63, ALogP 4.78, HBA 5, HBD 1, PSA 63.05, QED 0.65
Compound (SMILES): O=Cc1c2[nH]c3ccccc3c2cc2[nH]c3ccccc3c12
InChIKey: ZUDXFBWDXVNRKF-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Binding affinity to AhR (unknown origin) assessed as dissociation constant
Measurement: Kd = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 284.32, ALogP 4.77, HBA 1, HBD 2, PSA 48.65, QED 0.43
Compound (SMILES): CC1C2C=CC1C(c1c3ccc(=O)c(O)c-3oc3c(O)c(O)ccc13)C2C(=O)O
InChIKey: BSAMRWOMXJWVCE-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P62873
Assay: Inhibition of SIGKAFKILGYPDYD binding to biotinylated Gbeta1gamma2 (unknown origin) incubated for 1 hr by phage ELISA
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 394.38, ALogP 3.25, HBA 6, HBD 4, PSA 128.2, QED 0.3
Compound (SMILES): FC(F)(F)c1nc2ccc(SSc3ccc4nc(C(F)(F)F)[nH]c4c3)cc2[nH]1
InChIKey: BJIWXWHVTJMLCI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 434.39, ALogP 6.28, HBA 4, HBD 2, PSA 57.36, QED 0.29
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1)c1ccccc1I
InChIKey: YSCPEERCUFWGJO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 532.35, ALogP 4.79, HBA 6, HBD 1, PSA 85.59, QED 0.33
Compound (SMILES): COc1cccc(C(=O)Nc2nc(-c3ccccc3)nc3c2nnn3Cc2ccccc2)c1
InChIKey: TZUWKNVIHYYXEO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 5531 nM (pChEMBL 5.260000228881836)
Descriptors: MW 436.48, ALogP 4.2, HBA 7, HBD 1, PSA 94.82, QED 0.43
Compound (SMILES): COC(=O)CCNS(=O)(=O)Oc1ccccc1O
InChIKey: GYKYERZJFHKSIJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 275.28, ALogP 0.17, HBA 6, HBD 2, PSA 101.93, QED 0.72
Compound (SMILES): CCCCNS(=O)(=O)NCCC(=O)OC
InChIKey: NRNRKBIWJKWFIM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 61200 nM (pChEMBL 4.210000038146973)
Descriptors: MW 238.31, ALogP -0.23, HBA 4, HBD 2, PSA 84.5, QED 0.45
Compound (SMILES): CC[C@@]12C[C@H](O)[C@](O)(c3ccccc3)C[C@H]1CCc1cc(O)ccc12
InChIKey: KVPALVACWJUWHG-XYEHWOGUSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to human progesterone receptor
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 338.45, ALogP 3.64, HBA 3, HBD 3, PSA 60.69, QED 0.78
Compound (SMILES): CC[C@@]12C[C@H](O)[C@](O)(c3ccccc3)C[C@H]1CCc1cc(OCc3cccnc3C)ccc12
InChIKey: QMEABTMHWZQTND-AKJWSFQKSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to human progesterone receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 443.59, ALogP 5.22, HBA 4, HBD 2, PSA 62.58, QED 0.57
Compound (SMILES): CC[C@@]12C[C@@H](O)[C@](O)(c3ccccc3)C[C@H]1CCc1cc(O)ccc12
InChIKey: KVPALVACWJUWHG-BRKWEVRTSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human glucocorticoid receptor
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 338.45, ALogP 3.64, HBA 3, HBD 3, PSA 60.69, QED 0.78
Compound (SMILES): CC[C@@]12C[C@H](O)[C@H](c3ccccc3)C[C@H]1CCc1cc(O)ccc12
InChIKey: GCOOQJNTLZWDDG-QTPAZIJBSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human glucocorticoid receptor
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 322.45, ALogP 4.54, HBA 2, HBD 2, PSA 40.46, QED 0.85
Compound (SMILES): Oc1ccccc1C(Sc1nc2ccccc2s1)Sc1nc2ccccc2s1
InChIKey: FCSJSKBERJLLHH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 438.62, ALogP 7.19, HBA 7, HBD 1, PSA 46.01, QED 0.23
Compound (SMILES): Cc1ccc(OCC(O)C(C)NC(C)C)c2c1CCC2
InChIKey: VFIDUCMKNJIJTO-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of radiolabeled ICI 118551 from human adrenergic beta2 receptor
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 277.41, ALogP 2.61, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): CC(C)N[C@H]1CCn2c(=O)[nH]c3cccc(c32)[C@@H]1O.Cl
InChIKey: GIEFXLLRTJNFGT-JZKFLRDJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 261.32, ALogP 1.13, HBA 4, HBD 3, PSA 70.05, QED 0.76
Compound (SMILES): CC(C)N[C@@H]1CCn2c(=O)[nH]c3cccc(c32)[C@H]1O.Cl
InChIKey: GIEFXLLRTJNFGT-LOCPCMAASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 261.32, ALogP 1.13, HBA 4, HBD 3, PSA 70.05, QED 0.76
Compound (SMILES): COC(=O)[C@@H](NS(=O)(=O)N[C@H](C(=O)OC)C(C)C)C(C)C
InChIKey: SFKPFAMBJXUDLI-UWVGGRQHSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 324.4, ALogP -0.19, HBA 6, HBD 2, PSA 110.8, QED 0.6
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIKey: NUISOVXRADMEOO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 4852 nM (pChEMBL 5.309999942779541)
Descriptors: MW 451.45, ALogP 4.1, HBA 8, HBD 1, PSA 128.73, QED 0.3
Compound (SMILES): Nc1ccccc1C(=O)Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1
InChIKey: BNDHVTSLDFBAQM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 421.46, ALogP 3.77, HBA 7, HBD 2, PSA 111.61, QED 0.42
Compound (SMILES): CCCCCCNC(=O)COc1nc(-c2ccc(C(=O)O)cc2)sc1C
InChIKey: BUVAUYANRKGVEO-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Activity at RARgamma expressed in mouse NIH3T3 cells by R-SAT assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 376.48, ALogP 3.89, HBA 5, HBD 2, PSA 88.52, QED 0.61
Compound (SMILES): CCOCCOc1nc(-c2ccc(C(=O)O)cc2)sc1C
InChIKey: BXLYSGAPEKJSCL-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Transactivation of GST-tagged RARalpha LBD (unknown origin) assessed as fluorescein-labelled coactivator peptide recruitment measured after 4 hrs by TR-FRET analysis
Measurement: EC50 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 307.37, ALogP 3.23, HBA 5, HBD 1, PSA 68.65, QED 0.8
Compound (SMILES): CCCCCCCCc1ccc(-c2ccc(C(=O)O)c(F)c2)cc1
InChIKey: FFRHSGSLZDXURB-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Activity at RARalpha expressed in mouse NIH3T3 cells by R-SAT assay
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 328.43, ALogP 6.09, HBA 1, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): C=CC[C@@]12CC[C@](O)(C#CC)C[C@H]1CCc1cc(O)ccc12
InChIKey: YTKAYWYQPDHXNV-NSISKUIASA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to human progesterone receptor
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 296.41, ALogP 3.71, HBA 2, HBD 2, PSA 40.46, QED 0.65
Compound (SMILES): CC#C[C@@]1(O)CC[C@@]2(C)c3ccc(O)cc3CC[C@@H]2C1
InChIKey: UKQSPRJRVOKNNC-ZTFGCOKTSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human glucocorticoid receptor
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 270.37, ALogP 3.15, HBA 2, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): CC#C[C@@]1(O)CC[C@@]2(CC)c3ccc(O)cc3CC[C@@H]2C1
InChIKey: LMAFSLWCXOQARP-ATZDWAIDSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to human progesterone receptor
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 284.4, ALogP 3.54, HBA 2, HBD 2, PSA 40.46, QED 0.77
Compound (SMILES): CC#C[C@@]1(O)CC[C@@]2(/C=C/C)c3ccc(O)cc3CC[C@@H]2C1
InChIKey: LHPFHQUGVSOUDU-CGCKRDNNSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human glucocorticoid receptor
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 296.41, ALogP 3.71, HBA 2, HBD 2, PSA 40.46, QED 0.61
Compound (SMILES): CC(N)Cc1cccc2ccccc12
InChIKey: ODTJDLMNBKMVGR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAOB in rat brain mitochondria
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 185.27, ALogP 2.73, HBA 1, HBD 1, PSA 26.02, QED 0.76
Compound (SMILES): CC(N)Cc1ccc2ccccc2c1
InChIKey: UPQSZFKXKRKCGZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5-HT2B receptor expressed in HEK293 cells by [3H]-inositol phosphate accumulation assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 185.27, ALogP 2.73, HBA 1, HBD 1, PSA 26.02, QED 0.76
Compound (SMILES): COc1ccc2cc(CC(C)N)ccc2c1
InChIKey: YYZOZFYDYBTLPQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAOB in rat brain mitochondria
Measurement: Ki = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 215.3, ALogP 2.74, HBA 2, HBD 1, PSA 35.25, QED 0.85
Compound (SMILES): CCOc1ccc2cc(CC(C)N)ccc2c1
InChIKey: RIBPBDJODPIITD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAOB in rat brain mitochondria
Measurement: Ki = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 229.32, ALogP 3.13, HBA 2, HBD 1, PSA 35.25, QED 0.87
Compound (SMILES): CCCOc1ccc2cc(CC(C)N)ccc2c1
InChIKey: CRXAYNAYXGFRGO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAOB in rat brain mitochondria
Measurement: Ki = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 243.35, ALogP 3.52, HBA 2, HBD 1, PSA 35.25, QED 0.87