lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cccc(-c3cccnc3)c1)CC2
InChIKey: QAHSLFRXUDDOIA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of heterologously expressed human cytochrome P450 1A2.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 413.4, ALogP 5.37, HBA 3, HBD 1, PSA 54.46, QED 0.63
Compound (SMILES): COCc1cccc(CC(O)/C=C/[C@H]2CCC(=O)N2CCCCCCC(=O)O)c1
InChIKey: ASGXLBAYRUCXJB-HZGHLMDASA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity towards EP1 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 403.52, ALogP 3.32, HBA 4, HBD 2, PSA 87.07, QED 0.39
Compound (SMILES): CCCCCC(O)/C=C/[C@H]1CCC(=O)N1CCCCCCC(=O)O
InChIKey: XOPMUDZOEKPBQZ-ZYDVLUBLSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity towards EP1 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 339.48, ALogP 3.51, HBA 3, HBD 2, PSA 77.84, QED 0.4
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(C)c(-c3cnccc3C)c1)CC2
InChIKey: CBYNVWMUBJNWTI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of heterologously expressed human cytochrome P450 1A2.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 441.45, ALogP 5.99, HBA 3, HBD 1, PSA 54.46, QED 0.54
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cccc(-c3cccnc3C)c1)CC2
InChIKey: HHPRAHDTAYRIFT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of heterologously expressed human cytochrome P450 1A2
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 427.43, ALogP 5.68, HBA 3, HBD 1, PSA 54.46, QED 0.59
Compound (SMILES): COc1ccc2nc(-c3ccccc3)cc(O)c2c1
InChIKey: CKFBIYVXNYYXAI-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 251.29, ALogP 3.62, HBA 3, HBD 1, PSA 42.35, QED 0.76
Compound (SMILES): O=C1CC[C@H](/C=C/[C@@H](O)Cc2ccccc2)N1CCCCCCc1nnn[nH]1
InChIKey: JWYPJSNXPZTEHL-VJKINUSGSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity towards EP1 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 383.5, ALogP 2.45, HBA 5, HBD 2, PSA 95, QED 0.46
Compound (SMILES): O=C1CC[C@H](/C=C/C(O)Cc2ccccc2)N1CCCCSCc1nn[nH]n1
InChIKey: RYDCYDHZIZMYHC-NBGZVGPFSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity towards EP1 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 401.54, ALogP 2.36, HBA 6, HBD 2, PSA 95, QED 0.44
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: BTIHMVBBUGXLCJ-OAHLLOKOSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cyclin-dependent kinase 4 (CDK4/cyclin Dl)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 354.46, ALogP 3.2, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cncc(-c3ccncc3)c1)CC2
InChIKey: UIOUZAKDFIQYKJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of heterologously expressed human cytochrome P450 1A2.
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 414.39, ALogP 4.77, HBA 4, HBD 1, PSA 67.35, QED 0.67
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cncc(-c3cnccc3C)c1)CC2
InChIKey: CNYCTYLQOYVVNS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of heterologously expressed human cytochrome P450 1A2.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 428.41, ALogP 5.07, HBA 4, HBD 1, PSA 67.35, QED 0.63
Compound (SMILES): COC(=O)CSCCCCN1C(=O)CC[C@@H]1/C=C/C(O)Cc1ccccc1
InChIKey: MUBZHMHTJMLOHH-WZUSVKQHSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity towards EP1 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 391.53, ALogP 2.82, HBA 5, HBD 1, PSA 66.84, QED 0.36
Compound (SMILES): CCCCCC(O)/C=C/[C@@H]1CCC(=O)N1CCCCCCC(=O)O
InChIKey: XOPMUDZOEKPBQZ-LRTHXSJKSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity towards EP1 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 339.48, ALogP 3.51, HBA 3, HBD 2, PSA 77.84, QED 0.4
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/C(O)C1CCCCC1
InChIKey: RSHHWIMRRJFJJN-GJOXONGWSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity towards EP1 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 351.49, ALogP 3.51, HBA 3, HBD 2, PSA 77.84, QED 0.47
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/C(O)C1(c2ccccc2)CC1
InChIKey: DVDIXSPSNQPVNX-QHYGYJHXSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity towards EP1 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 385.5, ALogP 3.66, HBA 3, HBD 2, PSA 77.84, QED 0.45
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/C(O)Cc1ccccc1
InChIKey: UZCVIBSSODXGNY-XIFFAYIDSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity towards EP1 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 359.47, ALogP 3.17, HBA 3, HBD 2, PSA 77.84, QED 0.47
Compound (SMILES): CN1C2CCC1C(C(=O)Oc1ccccc1)C(c1ccc(Cl)cc1)C2
InChIKey: AAEKULYONKUBOZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards Dopamine transporter by displacement of [3H]WIN-35428 radioligand from rat brain
Measurement: IC50 = 1.99 nM (pChEMBL 8.699999809265137)
Descriptors: MW 355.87, ALogP 4.51, HBA 3, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(I)cc1)N2
InChIKey: IBOZZWGMZPMXBO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to displace [3H]- beta-CIT from Dopamine transporter in rat striatal homogenate
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 371.22, ALogP 2.69, HBA 3, HBD 1, PSA 38.33, QED 0.64
Compound (SMILES): COC(=O)C1C(c2ccc(I)cc2)CC2CCC1N2C
InChIKey: SIIICDNNMDMWCI-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding potency for Norepinephrine transporter using [3H]NE
Measurement: IC50 = 52.4 nM (pChEMBL 7.28000020980835)
Descriptors: MW 385.25, ALogP 3.03, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): CCOc1ccccc1OC(c1ccccc1)C1CNCCO1
InChIKey: CBQGYUDMJHNJBX-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity against norepinephrine transporter (NET) by displacement of [3H]nisoxetine in male wistar rats
Measurement: Ki = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 313.4, ALogP 3.19, HBA 4, HBD 1, PSA 39.72, QED 0.89
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: ZKHQWZAMYRWXGA-KQYNXXCUSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: The compound was evaluated for agonist activity against phospholipase C coupled recombinant human P2Y purinoceptor 6 (P2Y6)
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 507.18, ALogP -1.63, HBA 14, HBD 7, PSA 279.13, QED 0.2
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: XTWYTFMLZFPYCI-KQYNXXCUSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Binding affinity to human recombinant CD73 assessed as inhibition constant
Measurement: Ki = 88.4 nM (pChEMBL 7.050000190734863)
Descriptors: MW 427.2, ALogP -1.75, HBA 12, HBD 6, PSA 232.6, QED 0.28
Compound (SMILES): CC(C)(c1ccccc1)C(O)/C=C/[C@H]1CCC(=O)N1CCCCCCC(=O)O
InChIKey: QJAUBUSJQRXFTG-GETIXZKPSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity towards EP1 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 387.52, ALogP 3.91, HBA 3, HBD 2, PSA 77.84, QED 0.45
Compound (SMILES): Cc1nccc2c1[nH]c1cc(O)ccc12
InChIKey: SATMZMMKDDTOSQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of HASPIN (unknown origin)
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 198.22, ALogP 2.73, HBA 2, HBD 2, PSA 48.91, QED 0.58
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(/C=C\I)cc1)N2
InChIKey: GZWPHROGQGOESZ-HJWRWDBZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: In vitro binding affinity against human dopamine transporter in dog kidney cell line by using [125I]RTI-55 as radioligand
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 397.26, ALogP 3.49, HBA 3, HBD 1, PSA 38.33, QED 0.63
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(-c3cccnc3)nc1)CC2
InChIKey: UFWHHDBSWOBBQO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of heterologously expressed human cytochrome P450 1A2.
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 414.39, ALogP 4.77, HBA 4, HBD 1, PSA 67.35, QED 0.67
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/C(O)CCc1ccccc1
InChIKey: GDVRZKITCJWGMS-KWBANXLOSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity towards EP1 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 373.49, ALogP 3.56, HBA 3, HBD 2, PSA 77.84, QED 0.43
Compound (SMILES): CC(O)(/C=C/[C@H]1CCC(=O)N1CCCCCCC(=O)O)Cc1ccccc1
InChIKey: IGVPZJXNGDQLRO-MUEFQPRUSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity towards EP1 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 373.49, ALogP 3.56, HBA 3, HBD 2, PSA 77.84, QED 0.46
Compound (SMILES): O=C1CC[C@H](/C=C/[C@H](O)Cc2ccccc2)N1CCCCCCc1nnn[nH]1
InChIKey: JWYPJSNXPZTEHL-VDYYAZEHSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity towards EP1 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 383.5, ALogP 2.45, HBA 5, HBD 2, PSA 95, QED 0.46
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: BIIVYFLTOXDAOV-YVEFUNNKSA-N
Target: Serine/threonine-protein kinase 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P289
Assay: Binding constant for full-length MST4
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChIKey: WSEQXVZVJXJVFP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]citalopram binding to Serotonin transporter of rat cerebral cortex
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 324.4, ALogP 3.81, HBA 3, HBD 0, PSA 36.26, QED 0.84
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cncc(-c3cccnc3)c1)CC2
InChIKey: SCIWSGYMXWZBPV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of heterologously expressed human cytochrome P450 1A2.
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 414.39, ALogP 4.77, HBA 4, HBD 1, PSA 67.35, QED 0.67
Compound (SMILES): COc1ccc(-c2cc(O)c3cc(OC)ccc3n2)cc1
InChIKey: OMDFUGQWTUUDGN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 281.31, ALogP 3.62, HBA 4, HBD 1, PSA 51.58, QED 0.8
Compound (SMILES): CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C
InChIKey: QCHFTSOMWOSFHM-WPRPVWTQSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Partial agonist activity at C-terminal NanoLuc tagged human muscarinic M3 receptor expressed in HEK293T cells using furimazine as substrate assessed as receptor activation preincubated with substrate for 1 min followed by compound addition and measured for 6 mins 27 sec by NanoBRET assay
Measurement: EC50 = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 208.26, ALogP 1.16, HBA 4, HBD 0, PSA 44.12, QED 0.7
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIKey: IAKHMKGGTNLKSZ-INIZCTEOSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Binding constant at colchicine site of bovine brain tubulin
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 399.44, ALogP 2.87, HBA 6, HBD 1, PSA 83.09, QED 0.83
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cncc(-c3ccccc3)c1)CC2
InChIKey: VMBKNKMDWXZGME-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of heterologously expressed human cytochrome P450 1A2.
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 413.4, ALogP 5.37, HBA 3, HBD 1, PSA 54.46, QED 0.63
Compound (SMILES): O=c1cc(-c2ccccc2F)[nH]c2cc3c(cc12)OCO3
InChIKey: ZMYDAPJHGNEFGQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometry Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF cells. (Class of assay: confirmatory) 
Measurement: Potency = 130.9 nM (pChEMBL 6.880000114440918)
Descriptors: MW 283.26, ALogP 3.06, HBA 3, HBD 1, PSA 51.32, QED 0.75
Compound (SMILES): N=C(NCc1ccc(Cl)cc1)SCCCc1c[nH]cn1
InChIKey: UCAIEVHKDLMIFL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 0.3388 nM (pChEMBL 9.470000267028809)
Descriptors: MW 308.84, ALogP 3.45, HBA 3, HBD 3, PSA 64.56, QED 0.43
Compound (SMILES): O=C(O)[C@@H]1C[C@H]2C[C@@H](CCc3nn[nH]n3)CC[C@H]2CN1
InChIKey: ZXFRFPSZAKNPQQ-YTWAJWBKSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Ability to displace binding of [3H]AMPA to recombinant human Ionotropic glutamate receptor AMPA 4
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 279.34, ALogP 0.61, HBA 5, HBD 3, PSA 103.79, QED 0.75
Compound (SMILES): Clc1ccc2c(Nc3ccc(OCCCN4CCCCC4)cc3)ccnc2c1
InChIKey: KQQJOBYYDOVVTN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Activity at Histamine H3 receptor using functional H3 receptor assay on guinea pig ileum
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 395.93, ALogP 5.89, HBA 4, HBD 1, PSA 37.39, QED 0.51
Compound (SMILES): O=C(c1ccc(OCCCc2c[nH]cn2)cc1)C1CC1
InChIKey: ACQBHJXEAYTHCY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 270.33, ALogP 3.01, HBA 3, HBD 1, PSA 54.98, QED 0.62
Compound (SMILES): c1ccc2c(NCCCc3ccc(OCCCN4CCCCC4)cc3)c3c(nc2c1)CCCC3
InChIKey: RUKMQESGYBPCTL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Activity at Histamine H3 receptor using functional H3 receptor assay on guinea pig ileum
Measurement: Kd = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 457.66, ALogP 6.41, HBA 4, HBD 1, PSA 37.39, QED 0.36
Compound (SMILES): c1ccc2c(NCCCCc3ccc(OCCCN4CCCCC4)cc3)c3c(nc2c1)CCCC3
InChIKey: BLTJGVWWJCNJJL-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Activity at Histamine H2 receptor using functional H2 receptor assay on guinea pig atrium
Measurement: Kd = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 471.69, ALogP 6.8, HBA 4, HBD 1, PSA 37.39, QED 0.31
Compound (SMILES): c1ccc2c(NCCCCc3ccc(OCCCN4CCCCC4)cc3)ccnc2c1
InChIKey: IDIWNMVUKUTAIK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Activity at Histamine H3 receptor using functional H3 receptor assay on guinea pig ileum
Measurement: Kd = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 417.6, ALogP 5.92, HBA 4, HBD 1, PSA 37.39, QED 0.39
Compound (SMILES): COc1ccc2[nH]c(-c3ccccc3)c(CCNC(C)=O)c2c1
InChIKey: OFCLARYYBGKCHN-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 308.38, ALogP 3.52, HBA 2, HBD 2, PSA 54.12, QED 0.76
Compound (SMILES): c1ccc2c(NCCCc3ccc(OCCCN4CCCCC4)cc3)ccnc2c1
InChIKey: CZZFMTVEVADYHA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Activity at Histamine H3 receptor using functional H3 receptor assay on guinea pig ileum
Measurement: Kd = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 403.57, ALogP 5.53, HBA 4, HBD 1, PSA 37.39, QED 0.45
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1
InChIKey: AAKJLRGGTJKAMG-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TYK2
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 393.44, ALogP 3.41, HBA 7, HBD 1, PSA 74.73, QED 0.42
Compound (SMILES): c1ccc2c(NCCc3ccc(OCCCN4CCCCC4)cc3)c3c(nc2c1)CCCC3
InChIKey: IBPWGZKZWJYGLA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Activity at Histamine H3 receptor using functional H3 receptor assay on guinea pig ileum
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 443.64, ALogP 6.02, HBA 4, HBD 1, PSA 37.39, QED 0.41
Compound (SMILES): CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: BCFGMOOMADDAQU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 581.07, ALogP 6.14, HBA 8, HBD 2, PSA 106.35, QED 0.18
Compound (SMILES): Clc1ccc2c(NCCc3ccc(OCCCN4CCCCC4)cc3)ccnc2c1
InChIKey: KFFMRYQMDWYABB-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Activity at Histamine H2 receptor using functional H2 receptor assay on guinea pig atrium
Measurement: Kd = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 423.99, ALogP 5.8, HBA 4, HBD 1, PSA 37.39, QED 0.44
Compound (SMILES): c1ccc2c(NCCc3ccc(OCCCN4CCCCC4)cc3)ccnc2c1
InChIKey: JQUOULNSBQUNHY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Activity at Histamine H3 receptor using functional H3 receptor assay on guinea pig ileum
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 389.54, ALogP 5.14, HBA 4, HBD 1, PSA 37.39, QED 0.51
Compound (SMILES): Cc1onc(O)c1C[C@H](N)C(=O)O
InChIKey: UUDAMDVQRQNNHZ-YFKPBYRVSA-N
Target: Glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42263
Assay: Binding affinity for ionotropic Glutamate receptor AMPA 3 expressed in Sf9 cells
Measurement: Ki = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 186.17, ALogP -0.36, HBA 5, HBD 3, PSA 109.58, QED 0.59
Compound (SMILES): O=C(CCCN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1)c1ccc(F)cc1
InChIKey: GPMXUUPHFNMNDH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity for sigma receptor type 1 of guinea pig using [3H]ifenprodil or (+)-[3H]pentazocine radioligand
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 409.42, ALogP 4.79, HBA 3, HBD 1, PSA 40.54, QED 0.55
Compound (SMILES): c1ccc2c(Nc3ccc(OCCCN4CCCCC4)cc3)ccnc2c1
InChIKey: ONLSHDMBVNRMPI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Activity at Histamine H3 receptor using functional H3 receptor assay on guinea pig ileum
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 361.49, ALogP 5.23, HBA 4, HBD 1, PSA 37.39, QED 0.58
Compound (SMILES): CCCCc1nc2ccc(C(C)(C)OC)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: XZCUIMYYMKTCBA-UHFFFAOYSA-N
Target: Angiotensinogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: P01015
Assay: Inhibition of rat adrenal cortex angiotensin II
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 508.63, ALogP 5.52, HBA 7, HBD 1, PSA 98.58, QED 0.28
Compound (SMILES): CCC(c1ccc(O)c(O)c1)C(CC)c1ccc(O)c(O)c1
InChIKey: SQJDIVYCVVFMOZ-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 302.37, ALogP 4.2, HBA 4, HBD 4, PSA 80.92, QED 0.62
Compound (SMILES): O=c1c(-c2ccc(C(F)(F)F)cc2)cccn1C(CN1CCCC1)c1ccccc1
InChIKey: FEBHFORUGPWOLH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Functional activity in HEK293 cells overexpressing the human kappa opioid receptor was determined using a radiolabeled [35S]GTP-gamma-S, assay
Measurement: ED50 = 49.4 nM (pChEMBL 7.309999942779541)
Descriptors: MW 412.46, ALogP 5.22, HBA 3, HBD 0, PSA 25.24, QED 0.57
Compound (SMILES): O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIKey: CEIJFEGBUDEYSX-FZDBZEDMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5HT1A receptor (unknown origin)
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 383.5, ALogP 1.41, HBA 6, HBD 0, PSA 69.64, QED 0.55
Compound (SMILES): CCCN(CCC)[C@@H]1Cc2cccc(O)c2C[C@H]1C
InChIKey: RGZPLWVASVRKAR-CZUORRHYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity of compound for Dopamine receptor D2 using [3H]N-0437
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 261.41, ALogP 3.62, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2c(O)cccc2C1
InChIKey: MDBWEQVKJDMEMK-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity was evaluated by calculating competition for [3H]N-0437 binding on Dopamine receptor D2L of CHO K-1 cells
Measurement: Ki = 55.1 nM (pChEMBL 7.260000228881836)
Descriptors: MW 247.38, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): NC(=O)N1c2ccccc2C=Cc2ccccc21
InChIKey: FFGPTBGBLSHEPO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 236.27, ALogP 3.39, HBA 1, HBD 1, PSA 46.33, QED 0.75
Compound (SMILES): O=c1c(-c2ccc(Cl)cc2Cl)cncn1C(CN1CCCC1)c1ccccc1
InChIKey: QYHVPBIPLXLQGO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Effective dose for agonistic activity towards human kappa opioid receptor from membranes of HEK293 cells was determined by radiolabeled [35S]GTP-gamma-S, assay
Measurement: ED50 = 615 nM (pChEMBL 6.210000038146973)
Descriptors: MW 414.34, ALogP 4.9, HBA 4, HBD 0, PSA 38.13, QED 0.6
Compound (SMILES): CN(C)C(=O)CCS[C@H](SCCC(=O)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: AXUZQJFHDNNPFG-LHAVAQOQSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: In vitro inhibitory activity against Cysteinyl leukotriene D4 receptor from human lung membrane
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 515.1, ALogP 6.48, HBA 5, HBD 1, PSA 70.5, QED 0.3
Compound (SMILES): CN(C(=O)Cc1ccccc1)[C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1
InChIKey: PGZRDDYTKFZSFR-ONTIZHBOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Tested for inhibitory concentration against [3H]DAMGO binding at sites of mu-opioid receptor in guinea pig brain membrane
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 356.51, ALogP 3.25, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): C=CC1CN2CCC1CC2C(O)c1ccnc2ccccc12
InChIKey: KMPWYEUPVWOPIM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 294.4, ALogP 3.16, HBA 3, HBD 1, PSA 36.36, QED 0.88
Compound (SMILES): O=c1c(-c2ccccc2)cccn1C(CN1CCC(O)C1)c1ccccc1
InChIKey: NZNYFHPTQFALGO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [125I]-(D-Pro10)-Dynorphin A binding to human kappa opioid receptor from membranes of HEK293 cells
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 360.46, ALogP 3.17, HBA 4, HBD 1, PSA 45.47, QED 0.76
Compound (SMILES): COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: BLGXFZZNTVWLAY-SCYLSFHTSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity against Alpha-1D adrenergic receptor, from rat clones.
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 354.45, ALogP 2.65, HBA 4, HBD 2, PSA 65.56, QED 0.77
Compound (SMILES): CCCC(CCC)C(=O)O
InChIKey: NIJJYAXOARWZEE-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 144.21, ALogP 2.29, HBA 1, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): CN(C)C(=O)CCSC(SCCC(=O)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: AXUZQJFHDNNPFG-UXBLZVDNSA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92887
Assay: Inhibition of ABCC2 overexpressed in MDCK cells at 100 uM by flow cytometric-based chloromethylfluorescein-diacetate accumulation assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 515.1, ALogP 6.48, HBA 5, HBD 1, PSA 70.5, QED 0.3
Compound (SMILES): CCCc1c(OCCCOc2ccc(C(C)=O)c(OC)c2CCC)ccc2c1OC(C(=O)O)CC2
InChIKey: ZVVCSBSDFGYRCB-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: In vitro inhibitory activity against human neutrophil leukotriene B4 (LTB4) induced Chemotaxis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 484.59, ALogP 5.43, HBA 6, HBD 1, PSA 91.29, QED 0.3
Compound (SMILES): COc1ccc(F)cc1-c1cccn(C(CN2CCC(O)C2)c2ccccc2)c1=O
InChIKey: DNJRLEUQLBFTBT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Effective dose for agonistic activity towards human kappa opioid receptor from membranes of HEK293 cells was determined by radiolabeled [35S]GTP-gamma-S, assay
Measurement: ED50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 408.47, ALogP 3.32, HBA 5, HBD 1, PSA 54.7, QED 0.68
Compound (SMILES): NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1
InChIKey: WUWFMDMBOJLQIV-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.35, ALogP 2.04, HBA 6, HBD 2, PSA 101.45, QED 0.69
Compound (SMILES): NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1
InChIKey: QGPKADBNRMWEQR-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.79, ALogP 2.36, HBA 5, HBD 2, PSA 88.56, QED 0.87
Compound (SMILES): CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1
InChIKey: SPFYMRJSYKOXGV-UHFFFAOYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 359.4, ALogP 2.32, HBA 5, HBD 1, PSA 65.78, QED 0.91
Compound (SMILES): CC[C@@H](C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1
InChIKey: RAVIZVQZGXBOQO-CQSZACIVSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from wild-type human TSPO expressed in HEK293 cells after 90 mins by scintillation counting method
Measurement: Ki = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 352.87, ALogP 5.43, HBA 2, HBD 0, PSA 33.2, QED 0.63
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: URLZCHNOLZSCCA-DNVJHFABSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 in rat brain membrane using [3H]DAGO as radioligand
Measurement: Ki = 9.43 nM (pChEMBL 8.029999732971191)
Descriptors: MW 555.63, ALogP -0.16, HBA 7, HBD 7, PSA 199.95, QED 0.16
Compound (SMILES): CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O
InChIKey: QZPQTZZNNJUOLS-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 242.27, ALogP 2.75, HBA 3, HBD 0, PSA 43.37, QED 0.66
Compound (SMILES): CC(C)=CCC1=C(O)C(=O)c2ccccc2C1=O
InChIKey: CIEYTVIYYGTCCI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 242.27, ALogP 3.23, HBA 3, HBD 1, PSA 54.37, QED 0.81
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN2CCCC12
InChIKey: SPLVKFAWAJHAKR-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Inhibition of [3H]GR-65630 binding to 5-hydroxytryptamine 3 receptor
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 309.8, ALogP 1.9, HBA 4, HBD 2, PSA 67.59, QED 0.84
Compound (SMILES): O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1
InChIKey: CULUWZNBISUWAS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human microsomal CYP2C9 expressed in baculovirus infected BTI-TN-5B1-4 cells incubated for 30 mins by luciferase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 260.25, ALogP 1.11, HBA 5, HBD 1, PSA 90.06, QED 0.64
Compound (SMILES): CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN
InChIKey: UBQYURCVBFRUQT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of KDM4A (unknown origin) measured by formaldehyde dehydrogenase (FDH)-coupled fluorescence assay
Measurement: IC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 560.69, ALogP 0.92, HBA 9, HBD 6, PSA 205.84, QED 0.06
Compound (SMILES): N[C@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
InChIKey: AUYYCJSJGJYCDS-GFCCVEGCSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 650.98, ALogP 3.95, HBA 4, HBD 3, PSA 92.78, QED 0.43
Compound (SMILES): Cn1c(=O)sc2cc(CCCCN3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)ccc21
InChIKey: HXCDEZDRGXIHKK-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]ketanserin from rat cortex 5-HT3 receptor
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 464.46, ALogP 5.05, HBA 5, HBD 0, PSA 28.48, QED 0.46
Compound (SMILES): Cc1cccc(C)c1OCC(C)N
InChIKey: VLPIATFUUWWMKC-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 (unknown origin)-mediated late channel current
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 179.26, ALogP 2.03, HBA 2, HBD 1, PSA 35.25, QED 0.77
Compound (SMILES): Cc1cc2nc3ccc(N(C)C)cc3nc2cc1N
InChIKey: GLVRJEJEXGVOMJ-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  33610 nM (pChEMBL 4.473999977111816)
Descriptors: MW 252.32, ALogP 2.74, HBA 4, HBD 1, PSA 55.04, QED 0.53
Compound (SMILES): N[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O
InChIKey: XUIIKFGFIJCVMT-GFCCVEGCSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 776.87, ALogP 4.56, HBA 4, HBD 3, PSA 92.78, QED 0.39
Compound (SMILES): Cn1c(=O)sc2cc(CCN3CCC(c4ccccc4)CC3)ccc21
InChIKey: JCYAYKQSZYSTGG-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]ketanserin from rat cortex 5-HT3 receptor
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 352.5, ALogP 4.02, HBA 4, HBD 0, PSA 25.24, QED 0.71
Compound (SMILES): C[C@@H]1CN(CCCCc2ccc3c(c2)sc(=O)n3C)C[C@H](C)N1
InChIKey: WWHQUUWBFSSVDA-OKILXGFUSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]ketanserin from rat cortex 5-HT3 receptor
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 333.5, ALogP 2.6, HBA 5, HBD 1, PSA 37.27, QED 0.85
Compound (SMILES): C[C@@H]1CN(CCc2ccc3c(c2)sc(=O)n3C)C[C@H](C)N1
InChIKey: JJZCOPQZNMJSKH-TXEJJXNPSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]ketanserin from rat cortex 5-HT3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 305.45, ALogP 1.82, HBA 5, HBD 1, PSA 37.27, QED 0.94
Compound (SMILES): CCc1cc(C(C)=O)c(O)cc1OCCCCCC(C)(C)c1nn[nH]n1
InChIKey: WCGXJPFHTHQNJL-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 360.46, ALogP 3.59, HBA 6, HBD 2, PSA 100.99, QED 0.5
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: JZCPYUJPEARBJL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity was determined by using a competition assay with [125 I]- AM251 against rat cannabinoid receptor 1
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 463.8, ALogP 5.94, HBA 4, HBD 1, PSA 50.16, QED 0.52
Compound (SMILES): Cn1c(=O)sc2cc(CCN3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)ccc21
InChIKey: NUAABSUTOZGFHF-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]ketanserin from rat cortex 5-HT3 receptor
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 436.41, ALogP 4.27, HBA 5, HBD 0, PSA 28.48, QED 0.6
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N(CCO)CCO
InChIKey: LPMBTLLQQJBUOO-KTKRTIGZSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 369.59, ALogP 4.84, HBA 3, HBD 2, PSA 60.77, QED 0.25
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCCO
InChIKey: BOWVQLFMWHZBEF-KTKRTIGZSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 325.54, ALogP 5.13, HBA 2, HBD 2, PSA 49.33, QED 0.29
Compound (SMILES): Cn1c(=O)sc2cc(CCN3CCN(Cc4ccc(Cl)cc4Cl)CC3)ccc21
InChIKey: IVPBWXCQFBOUNC-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]ketanserin from rat cortex 5-HT3 receptor
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 436.41, ALogP 4.27, HBA 5, HBD 0, PSA 28.48, QED 0.6
Compound (SMILES): CC(C)=CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C
InChIKey: VOKSWYLNZZRQPF-GDIGMMSISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against opioid receptor mu using [3H]-DAMGO as radioligand.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 285.43, ALogP 3.88, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): Cn1c(=O)sc2cc(CCCCN3CCC(Cc4ccccc4)CC3)ccc21
InChIKey: ZBVBPDNSLDPENM-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]ketanserin from rat cortex 5-HT3 receptor
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 394.58, ALogP 4.88, HBA 4, HBD 0, PSA 25.24, QED 0.53
Compound (SMILES): Cn1c(=O)sc2cc(CCN3CCN(Cc4ccccc4)CC3)ccc21
InChIKey: KIBTUVSBDSDCNM-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]ketanserin from rat cortex 5-HT3 receptor
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 367.52, ALogP 2.96, HBA 5, HBD 0, PSA 28.48, QED 0.69
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCCO
InChIKey: KFUGLIFIBPAGFC-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity against the cannabinoid receptor in the presence of PMSF
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 361.57, ALogP 5.63, HBA 2, HBD 2, PSA 49.33, QED 0.26
Compound (SMILES): CN(C)c1ccc(C(=O)c2ccc(N(C)C)cc2)cc1
InChIKey: VVBLNCFGVYUYGU-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 268.36, ALogP 3.05, HBA 3, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): Nc1cc2nc3ccccc3nc2cc1N
InChIKey: VZPGINJWPPHRLS-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 210.24, ALogP 1.95, HBA 4, HBD 2, PSA 77.82, QED 0.44
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCO
InChIKey: LGEQQWMQCRIYKG-DOFZRALJSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition of human TASK1 expressed in African green monkey COS7 cells by whole cell patch clamp assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 347.54, ALogP 5.24, HBA 2, HBD 2, PSA 49.33, QED 0.3
Compound (SMILES): CCCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)ccc1OC(C(=O)O)c1ccccc1
InChIKey: IFUYEJOQMQZCAE-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Tested for its ability to displace the specific binding ligand [125I]-Sar 1,lle8-AlI from rat midbrain membrane (AT2 receptor)
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 457.57, ALogP 5.82, HBA 5, HBD 1, PSA 77.24, QED 0.34
Compound (SMILES): CN1Cc2c(N)cccc2C(c2ccccc2)C1
InChIKey: XXPANQJNYNUNES-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in rat synaptosomal fraction
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 238.33, ALogP 2.85, HBA 2, HBD 1, PSA 29.26, QED 0.77
Compound (SMILES): Cn1c(=O)sc2cc(CCCCN3CCN(Cc4ccccc4)CC3)ccc21
InChIKey: PFEUKVRZIQOBBQ-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]ketanserin from rat cortex 5-HT3 receptor
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 395.57, ALogP 3.74, HBA 5, HBD 0, PSA 28.48, QED 0.57
Compound (SMILES): Cn1c(=O)sc2cc(CCCCN3CCN(Cc4ccc(Cl)cc4Cl)CC3)ccc21
InChIKey: BHVDELPYDQJPHR-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]ketanserin from rat cortex 5-HT3 receptor
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 464.46, ALogP 5.05, HBA 5, HBD 0, PSA 28.48, QED 0.46
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)CC
InChIKey: URPYMXQQVHTUDU-OFGSCBOVSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Affinity against Neuropeptide Y1 receptor on SK-N-MC human neuroblastoma cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 4253.71
Compound (SMILES): Cc1c(C(=O)NC2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: QGXADYZSETUYHM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Evaluated for binding affinity towards human Cannabinoid receptor 1
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 462.81, ALogP 6.87, HBA 3, HBD 1, PSA 46.92, QED 0.46
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21
InChIKey: ZEKZLJVOYLTDKK-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.35, ALogP 1.8, HBA 5, HBD 2, PSA 74.57, QED 0.88
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)Nc1ccccc1
InChIKey: YPUOCYKJOLQYQS-KTKRTIGZSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Concentration required to inhibit Acyl coenzyme A:cholesterol acyltransferase 2
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 357.58, ALogP 7.66, HBA 1, HBD 1, PSA 29.1, QED 0.24
Compound (SMILES): Cc1c(C(=O)NN2CC3CCCC3C2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: SVSQPQKRRBNFOC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: In vitro displacement of CP-55940 binding to human CB2 receptor expressed in CHO cells
Measurement: Ki = 1412 nM (pChEMBL 5.849999904632568)
Descriptors: MW 489.83, ALogP 6.18, HBA 4, HBD 1, PSA 50.16, QED 0.48