lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)CCC(C)(C)c2c1cc(C(=O)Nc1cc(F)c(C(=O)O)c(F)c1)c(O)c2Br
InChIKey: RMGWEAQQLIKPLW-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity for retinoic acid receptor RAR gamma
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 482.32, ALogP 5.73, HBA 3, HBD 3, PSA 86.63, QED 0.52
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(N=[N+]=[N-])cc2)cc1
InChIKey: UBOLXNPTLLXANI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration against Prostaglandin G/H synthase 2
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 343.31, ALogP 5.81, HBA 3, HBD 0, PSA 66.58, QED 0.34
Compound (SMILES): CN1CCOCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCOCC1
InChIKey: JISUVVYQUNDVBH-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 2
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 498.58, ALogP 3.14, HBA 7, HBD 1, PSA 77.73, QED 0.38
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCN(CCO)CCOCCn1cc2c2ccccc21
InChIKey: YZCCPMVBDYCXOW-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 2
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 528.61, ALogP 2.5, HBA 8, HBD 2, PSA 97.96, QED 0.39
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)c1
InChIKey: FUQAHBLEGDXXKS-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 20574.9 nM (pChEMBL 4.690000057220459)
Descriptors: MW 370.43, ALogP 2.95, HBA 4, HBD 3, PSA 103.95, QED 0.64
Compound (SMILES): O=C(Nc1n[nH]c2nc(-c3ccco3)c(Br)cc12)C1CCN(Cc2ccccc2)C1
InChIKey: HDONVKMMRZKRCC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 466.34, ALogP 4.44, HBA 5, HBD 2, PSA 87.05, QED 0.45
Compound (SMILES): CN1CCN(C)CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCN(C)CC1
InChIKey: DQVPZOKGUAQGTM-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 2
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 524.67, ALogP 2.97, HBA 7, HBD 1, PSA 65.75, QED 0.36
Compound (SMILES): CC1CCC(OC(=O)Cc2ccncc2)CC1
InChIKey: NKAHXGOZOPYCMD-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Concentration required to inhibit 50% activity of rat testicular Cytochrome P450 steroid 17-alpha-hydroxylase/17,20 lyase was determined
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 233.31, ALogP 2.75, HBA 3, HBD 0, PSA 39.19, QED 0.75
Compound (SMILES): O=C(Cc1ccncc1)OC1=CC2CCC1C2
InChIKey: PFEGXRRLJGZVRH-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Concentration required to inhibit 50% activity of rat testicular Cytochrome P450 steroid 17-alpha-hydroxylase/17,20 lyase was determined
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 229.28, ALogP 2.48, HBA 3, HBD 0, PSA 39.19, QED 0.75
Compound (SMILES): CC1(C)C2CCC1(C)C(OC(=O)Cc1ccncc1)C2
InChIKey: NSQKKDPESVFIHD-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Concentration required to inhibit 50% activity of rat testicular Cytochrome P450 steroid 17-alpha-hydroxylase/17,20 lyase was determined
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 273.38, ALogP 3.38, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): CC1C(OC(=O)Cc2ccncc2)CC2CC1C2(C)C
InChIKey: FYHFPSGWNXSFBI-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Concentration required to inhibit 50% activity of rat testicular Cytochrome P450 steroid 17-alpha-hydroxylase/17,20 lyase was determined
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 273.38, ALogP 3.24, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C([N+](=O)[O-])[C@@H]1c1ccccc1C(F)(F)F
InChIKey: YTMCTWONBYRCCU-MLJWKTOOSA-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 = 7924.5 nM (pChEMBL 5.099999904632568)
Descriptors: MW 356.3, ALogP 4.19, HBA 5, HBD 1, PSA 84.96, QED 0.5
Compound (SMILES): CN(C)C1Cc2ccccc2C(c2ccccc2)C1
InChIKey: DXJUCAUQIHNOAF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: The compound was tested for affinity towards sigma-3 receptor
Measurement: IC50 = 4.467 nM (pChEMBL 8.350000381469727)
Descriptors: MW 251.37, ALogP 3.69, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CC(=O)c1ccc(OCCCN2CC[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C2)cc1
InChIKey: JWVSNNPXFZNTNU-LPHOPBHVSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to the human Histamine H1 receptor
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 433.55, ALogP 2.76, HBA 6, HBD 2, PSA 96.97, QED 0.46
Compound (SMILES): CC(=O)c1ccc(OCCCN2CC[C@H](NC(=O)c3cccnc3)C2)cc1
InChIKey: RDGBZPAYYHGGML-IBGZPJMESA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to the human Histamine H1 receptor
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 367.45, ALogP 2.56, HBA 5, HBD 1, PSA 71.53, QED 0.57
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C(F)(F)F
InChIKey: VSQQQLOSPVPRAZ-RRKCRQDMSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 296.2, ALogP -0.8, HBA 6, HBD 3, PSA 104.55, QED 0.66
Compound (SMILES): Cc1ccc(C2CC3CCC(C2C(=O)OCCCF)N3C)cc1
InChIKey: PMAARTJYORLLSI-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to displace [3H]- nisoxetin from Norepinephrine transporter in rat cerebral cortical homogenate
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 319.42, ALogP 3.46, HBA 3, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): CN1C2CCC1C(C(=O)OCCF)C(c1ccc(I)cc1)C2
InChIKey: FWXXADKIJMPYFM-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to displace [3H]- nisoxetin from Norepinephrine transporter in rat cerebral cortical homogenate
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 417.26, ALogP 3.37, HBA 3, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): CN1C2CCC1C(C(=O)OCCCF)C(c1ccc(I)cc1)C2
InChIKey: ZGXAYJRDGRNZLT-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to displace [3H]- nisoxetin from Norepinephrine transporter in rat cerebral cortical homogenate
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 431.29, ALogP 3.76, HBA 3, HBD 0, PSA 29.54, QED 0.4
Compound (SMILES): Clc1ccc(CCN[C@@H]2CCCC[C@@H]2N2CCCC2)cc1Cl
InChIKey: NREHOBGKKWFKES-MSOLQXFVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was tested for the inhibitory concentration against dopamine receptor D2 by using [3H]()-sulpiride) as radioligand in guinea pig brain
Measurement: Ki = 8514 nM (pChEMBL 5.070000171661377)
Descriptors: MW 341.33, ALogP 4.53, HBA 2, HBD 1, PSA 15.27, QED 0.85
Compound (SMILES): C[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIKey: ZWAOHEXOSAUJHY-ZIYNGMLESA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 246.19, ALogP -1.69, HBA 6, HBD 3, PSA 104.55, QED 0.55
Compound (SMILES): N=C(N)c1cccc(N2CCCCN(C3CCN(S(=O)(=O)c4ccccc4)CC3)C2=O)c1.O=C(O)C(F)(F)F
InChIKey: IPMFWGVMTQRHTK-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 455.58, ALogP 2.85, HBA 4, HBD 2, PSA 110.8, QED 0.53
Compound (SMILES): O=C(c1ccc(OCCCN2CC[C@H](NS(=O)(=O)c3ccccc3Cl)C2)cc1)C1CC1
InChIKey: SJDGVHQTEPPTSY-IBGZPJMESA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to the human Histamine H1 receptor
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 463, ALogP 3.75, HBA 5, HBD 1, PSA 75.71, QED 0.43
Compound (SMILES): COC(=O)C1C(c2ccc(Br)cc2)CC2CCC1N2CCCF
InChIKey: NXMMKEXYZVPSRX-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to displace [3H]- nisoxetin from Norepinephrine transporter in rat cerebral cortical homogenate
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 384.29, ALogP 3.92, HBA 3, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): COC(=O)C1C(c2ccc(C)cc2)CC2CCC1N2CCCF
InChIKey: HYOCBKWWTDMMMC-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to displace [3H]- nisoxetin from Norepinephrine transporter in rat cerebral cortical homogenate
Measurement: Ki = 1208 nM (pChEMBL 5.920000076293945)
Descriptors: MW 319.42, ALogP 3.46, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): O=C(N[C@H]1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)C1)c1csc(-c2cccnc2)n1
InChIKey: JSPIFTWKMOPKHZ-NRFANRHFSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to the human Histamine H1 receptor
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 476.6, ALogP 4.07, HBA 7, HBD 1, PSA 84.42, QED 0.35
Compound (SMILES): CC(=O)c1ccc(OCCCN2CC[C@H](NC(=O)c3ccc(C#N)cc3)C2)cc1
InChIKey: QIPPGLRRKJCTOV-NRFANRHFSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to the human Histamine H1 receptor
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 391.47, ALogP 3.03, HBA 5, HBD 1, PSA 82.43, QED 0.55
Compound (SMILES): CC(C)N(C(=O)CN1C(=O)C(CC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21)c1ccccc1
InChIKey: LNIOBOYWQUFRMI-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Agonist activity at CCK1 receptor assessed as stimulation of contraction in guinea pig gallbladder
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 560.65, ALogP 5.78, HBA 4, HBD 1, PSA 90.03, QED 0.28
Compound (SMILES): CC(=O)c1ccc(OCCCN2CC[C@H](NC(=O)c3csc(-c4cccnc4)n3)C2)cc1
InChIKey: DZXOBJYKYJVJJV-FQEVSTJZSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to the human Histamine H1 receptor
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 450.56, ALogP 3.68, HBA 7, HBD 1, PSA 84.42, QED 0.4
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N[C@H]2CCN(CCCOc3ccc(C(=O)C4CC4)cc3)C2)c1
InChIKey: ICDXLEXUWOLRPG-NRFANRHFSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to the human Histamine H1 receptor
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 453.56, ALogP 2.97, HBA 6, HBD 1, PSA 99.5, QED 0.44
Compound (SMILES): N#Cc1ccccc1S(=O)(=O)N[C@H]1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)C1
InChIKey: QFTNRJFCJNHEPW-NRFANRHFSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to the human Histamine H1 receptor
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 453.56, ALogP 2.97, HBA 6, HBD 1, PSA 99.5, QED 0.44
Compound (SMILES): O=C(OCCF)C1C(c2ccc(I)cc2)CC2CCC1N2CCCF
InChIKey: JFMYYNPBZLJDKB-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to displace [3H]- nisoxetin from Norepinephrine transporter in rat cerebral cortical homogenate
Measurement: Ki = 723 nM (pChEMBL 6.139999866485596)
Descriptors: MW 463.31, ALogP 4.1, HBA 3, HBD 0, PSA 29.54, QED 0.45
Compound (SMILES): O=C(Nc1n[nH]c2cc(-c3ccc(F)cc3)ccc12)C1CC1
InChIKey: FXJZPZMEETZHRB-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 16343.2 nM (pChEMBL 4.789999961853027)
Descriptors: MW 295.32, ALogP 3.72, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): O=S(=O)(NCCNC/C=C/c1ccc(Br)cc1)c1cccc2cnccc12
InChIKey: ZKZXNDJNWUTGDK-NSCUHMNNSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta by radiometric filter binding assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 446.37, ALogP 3.58, HBA 4, HBD 2, PSA 71.09, QED 0.52
Compound (SMILES): CN(CCc1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@H]1N1CCCC1
InChIKey: SRRUPDPTTGLICG-RBUKOAKNSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 355.35, ALogP 4.87, HBA 2, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): CN(CCc1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@H]1N1CCCC1
InChIKey: SRRUPDPTTGLICG-RTBURBONSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor using [3H](+)-pentazocine in guinea pig brain homogenates
Measurement: Ki = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 355.35, ALogP 4.87, HBA 2, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(N)(=O)=O)cc2)c([N+](=O)[O-])c1
InChIKey: WZYKLQAQVKMEFW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii was evaluated using 90 uM dihydrofolic acid as substrate
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 443.49, ALogP 2.04, HBA 9, HBD 4, PSA 193.15, QED 0.31
Compound (SMILES): c1ccc(CNc2ncnc3ccccc23)cc1
InChIKey: FVWANTDQRFSCAL-UHFFFAOYSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 235.29, ALogP 3.24, HBA 3, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): N=C(N)c1cccc(N2CCCCN(C3CCN(S(=O)(=O)Cc4ccccc4)CC3)C2=O)c1.O=C(O)C(F)(F)F
InChIKey: XCJCUQXWELAXMD-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 469.61, ALogP 2.99, HBA 4, HBD 2, PSA 110.8, QED 0.5
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(C3OCCO3)cc2)c([N+](=O)[O-])c1
InChIKey: QXVXOUIRQQOBDX-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii was evaluated using 90 uM dihydrofolic acid as substrate
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 436.47, ALogP 3.44, HBA 9, HBD 3, PSA 151.45, QED 0.37
Compound (SMILES): CC1(C)CCC(C)(C)c2c1cc(C(=O)Nc1ccc(C(=O)O)c(F)c1)c(O)c2Br
InChIKey: DSUOXYMLVNTNHY-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity for baculovirus-expressed Retinoic acid receptor RAR gamma
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 464.33, ALogP 5.59, HBA 3, HBD 3, PSA 86.63, QED 0.55
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(N(C)Cc2ccc(C(=O)NC)cc2)c([N+](=O)[O-])c1
InChIKey: WAUZDXGKLHLLSG-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii was evaluated using 90 uM dihydrofolic acid as substrate
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 435.49, ALogP 2.77, HBA 8, HBD 3, PSA 153.3, QED 0.38
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(N(C)Cc2ccc(C(=O)O)cc2)c([N+](=O)[O-])c1
InChIKey: YLNLGHQMRMWPSK-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii was evaluated using 90 uM dihydrofolic acid as substrate
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 422.45, ALogP 3.11, HBA 8, HBD 3, PSA 161.5, QED 0.38
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(N(C)Cc2ccc(C3=NC(C)(C)CO3)cc2)c([N+](=O)[O-])c1
InChIKey: WILIJFNSVIDRNY-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii was evaluated using 90 uM dihydrofolic acid as substrate
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 475.55, ALogP 3.97, HBA 9, HBD 2, PSA 145.79, QED 0.39
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)NCCO
InChIKey: FMVHVRYFQIXOAF-DOFZRALJSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 375.6, ALogP 6.02, HBA 2, HBD 2, PSA 49.33, QED 0.23
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c2nc(O)c(O)nc2c1
InChIKey: YUVRBZPHIDJESL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Compound was evaluated for in vitro inhibition of cortical slice release at NMDA receptor.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 252.14, ALogP 0.86, HBA 8, HBD 2, PSA 152.52, QED 0.59
Compound (SMILES): COc1cc(C)c(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)c(C)c1C
InChIKey: IHUNBGSDBOWDMA-AQFIFDHZSA-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 326.44, ALogP 5.17, HBA 2, HBD 1, PSA 46.53, QED 0.58
Compound (SMILES): CN(CCc1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@@H]1N1CCCC1
InChIKey: SRRUPDPTTGLICG-MOPGFXCFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Affinity of compound towards Opioid receptor kappa 1 was determined in presence of [3H]U-69593. radioligand
Measurement: Ki = 3793 nM (pChEMBL 5.420000076293945)
Descriptors: MW 355.35, ALogP 4.87, HBA 2, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): CCc1ccc(S(=O)(=O)N[C@H]2CCN(CCCOc3ccc(C(=O)C4CC4)cc3)C2)cc1
InChIKey: JGRFHTWWWXEAHZ-QFIPXVFZSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to the human Histamine H1 receptor
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 456.61, ALogP 3.66, HBA 5, HBD 1, PSA 75.71, QED 0.41
Compound (SMILES): CC(=O)c1ccc(OCCCN2CC[C@H](NS(=O)(=O)c3ccc(C#N)cc3)C2)cc1
InChIKey: DIEXZKWJXAPYGJ-FQEVSTJZSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to the human Histamine H1 receptor
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 427.53, ALogP 2.58, HBA 6, HBD 1, PSA 99.5, QED 0.49
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: KHDAVOLOCJPTBA-RGPQWKQSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Binding affinity was measured on delta opioid receptor
Measurement: Ki = 1.18 nM (pChEMBL 8.930000305175781)
Descriptors: MW 1389.72
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCc1c(C)cc(O)cc1C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: IZLSXTHBMFBNRN-DJQAJQEISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Binding affinity was measured on delta opioid receptor
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 1537.88
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNOC(=O)CCc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: IREKKNMJTCBISB-FQLQCWLDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Binding affinity was measured on delta opioid receptor
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 1362.65
Compound (SMILES): O=C(NCc1ccc(C(F)(F)F)cc1)Nc1cccc2cnccc12
InChIKey: SJGVXVZUSQLLJB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of binding to human vanilloid receptor subtype VR1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 345.32, ALogP 4.58, HBA 2, HBD 2, PSA 54.02, QED 0.73
Compound (SMILES): Cn1cnc(S(=O)(=O)N[C@H]2CCN(CCCOc3ccc(C(=O)C4CC4)cc3)C2)c1
InChIKey: NJOYBVVACVXAAZ-SFHVURJKSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to the human Histamine H1 receptor
Measurement: Ki = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 432.55, ALogP 1.83, HBA 7, HBD 1, PSA 93.53, QED 0.45
Compound (SMILES): Cc1cccc(S(=O)(=O)N[C@H]2CCN(CCCOc3ccc(C(=O)C4CC4)cc3)C2)c1
InChIKey: QAPJOZONDSMYPF-NRFANRHFSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to the human Histamine H1 receptor
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 442.58, ALogP 3.41, HBA 5, HBD 1, PSA 75.71, QED 0.45
Compound (SMILES): Cc1ccccc1S(=O)(=O)N[C@H]1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)C1
InChIKey: UCAOEOZGCIGAIW-NRFANRHFSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to the human Histamine H1 receptor
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 442.58, ALogP 3.41, HBA 5, HBD 1, PSA 75.71, QED 0.45
Compound (SMILES): O=C(NCCc1cccc(C(F)(F)F)c1)Nc1cccc2cnccc12
InChIKey: BGQKMFQDIUFOHM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonistic activity towards human vanilloid receptor subtype 1 expressed in HEK293 cell membrane, as inhibition of agonist-induced intracellular [Ca2+] levels.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 359.35, ALogP 4.62, HBA 2, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): CC(=O)c1ccc(OCCCN2CC[C@H](NC(=O)[C@@H](CO)NC(=O)OC(C)(C)C)C2)cc1
InChIKey: LGBGBJRXINUEFH-AZUAARDMSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to the human Histamine H1 receptor
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 449.55, ALogP 1.73, HBA 7, HBD 3, PSA 117.2, QED 0.37
Compound (SMILES): CC(=O)c1ccc(OCCCN2CC[C@H](NC(=O)c3cnccn3)C2)cc1
InChIKey: UBCZIICPWSGHLS-KRWDZBQOSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to the human Histamine H1 receptor
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 368.44, ALogP 1.95, HBA 6, HBD 1, PSA 84.42, QED 0.57
Compound (SMILES): CC(C)(C)c1ccc(CNC(=O)Nc2cccc3cnccc23)cc1
InChIKey: RSZMNPKYJGGAMY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced effect by FLIPR assay
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 333.44, ALogP 4.85, HBA 2, HBD 2, PSA 54.02, QED 0.72
Compound (SMILES): CC(=O)c1ccc(OCCCN2CC[C@H](NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)C2)cc1
InChIKey: JWVSNNPXFZNTNU-APWZRJJASA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to the human Histamine H1 receptor
Measurement: Ki = 56000 nM (pChEMBL 4.25)
Descriptors: MW 433.55, ALogP 2.76, HBA 6, HBD 2, PSA 96.97, QED 0.46
Compound (SMILES): COc1cc(CCC(=O)CC(=O)CCc2ccc(O)c(OC)c2)ccc1O
InChIKey: LBTVHXHERHESKG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli Bl21 (DE3) using arachidonic acid as substrate preincubated for 10 mins measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 372.42, ALogP 3.21, HBA 6, HBD 2, PSA 93.06, QED 0.62
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)cc1
InChIKey: PREBVFJICNPEKM-YDWXAUTNSA-N
Target: Multidrug resistance protein CDR1 (SINGLE PROTEIN), Candida albicans
UniProt: P43071
Assay: Inhibition of GFP-tagged Candida albicans CDR1 expressed in Saccharomyces cerevisiae assessed as inhibition of R6G efflux
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 308.33, ALogP 3.35, HBA 4, HBD 2, PSA 74.6, QED 0.63
Compound (SMILES): CC(C)N(C(=O)CN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21)c1ccccc1
InChIKey: ITMJPTIFWLPIOL-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of 125I]-D-Tyr-Gly-[(Nle28,31)CCK-26-33] from rat cell membrane Cholecystokinin type A receptor
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 561.64, ALogP 5.33, HBA 4, HBD 2, PSA 102.06, QED 0.3
Compound (SMILES): CN1CCOCCOCCN(C)CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CC1
InChIKey: BEYBHILIDYTJTL-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 2
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 555.68, ALogP 3.07, HBA 8, HBD 1, PSA 80.97, QED 0.34
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCc1c(C)cc(O)cc1C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: JWNVVACRXGNHPU-VYIWQZPZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Binding affinity was measured on delta opioid receptor
Measurement: Ki = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 1551.91
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NOC(=O)[C@@H](C)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: CNRAWPBHIWWVHH-URLZOTGNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Binding affinity was measured on delta opioid receptor
Measurement: Ki = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 1581.93
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N1CCC(C(=O)c2ccccc2)CC1
InChIKey: QWONBAWOJJGJQN-JYQBMIDVSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Capacity to inhibit [3H]-p CCK 8 binding to membrane preparations of CHO cells transfected with the rat CCK-B receptor
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 567.73, ALogP 6.14, HBA 4, HBD 2, PSA 91.5, QED 0.34
Compound (SMILES): CN1CCOCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCN(C)CC1
InChIKey: UXKZMYMPEYJJKA-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 2
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 511.63, ALogP 3.06, HBA 7, HBD 1, PSA 71.74, QED 0.37
Compound (SMILES): CN1CCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCOCCOCC1
InChIKey: QUTRBEMNJLJANB-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 2
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 512.61, ALogP 3.53, HBA 7, HBD 1, PSA 77.73, QED 0.36
Compound (SMILES): CN1CCN(C)CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CC1
InChIKey: CNPLEVGVGWVFGT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of Glycogen synthase kinase-3 beta
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 467.57, ALogP 3.04, HBA 6, HBD 1, PSA 62.51, QED 0.4
Compound (SMILES): Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21
InChIKey: JCSGFHVFHSKIJH-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 371.22, ALogP 4.05, HBA 3, HBD 1, PSA 51.1, QED 0.69
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)CC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: OJFGQVZAISEIPG-IJIVKGSJSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of HIV-1 integrase
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 340.33, ALogP 2.76, HBA 6, HBD 4, PSA 115.06, QED 0.37
Compound (SMILES): O=C(Cc1ccncc1)OC12CC3CC(CC(C3)C1)C2
InChIKey: HTBIQTFNBKFLKU-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Concentration required to inhibit 50% activity of rat testicular Cytochrome P450 steroid 17-alpha-hydroxylase/17,20 lyase was determined
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 271.36, ALogP 3.14, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): CN(C(=O)Cc1ccccc1)[C@@H]1CC[C@]2(CCCO2)C[C@H]1N1CCCC1
InChIKey: PGZRDDYTKFZSFR-KCZVDYSFSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Validation of Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 356.51, ALogP 3.25, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): CCN1CCOCCN(CC)CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCOCC1
InChIKey: QTVNFRLKAGKBPS-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 2
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 583.73, ALogP 3.85, HBA 8, HBD 1, PSA 80.97, QED 0.36
Compound (SMILES): O=C(c1ccc(OCCCN2CC[C@H](NS(=O)(=O)c3ccc(Br)cc3)C2)cc1)C1CC1
InChIKey: KLHSXAZZKUOFFG-FQEVSTJZSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to the human Histamine H1 receptor
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 507.45, ALogP 3.86, HBA 5, HBD 1, PSA 75.71, QED 0.39
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N[C@H]2CCN(CCCOc3ccc(C(=O)C4CC4)cc3)C2)cc1
InChIKey: BTXYSVCTMDAUJN-QHCPKHFHSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to the human Histamine H1 receptor
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 484.66, ALogP 4.4, HBA 5, HBD 1, PSA 75.71, QED 0.4
Compound (SMILES): CC(C)N1CCOCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCOCC1
InChIKey: IJMSAWGGWOGISJ-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of Protein kinase C gamma
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 526.64, ALogP 3.92, HBA 7, HBD 1, PSA 77.73, QED 0.38
Compound (SMILES): COC(=O)C1C(c2ccc(C)cc2)CC2CCC1N2CCF
InChIKey: FINHZXQVDAIUFR-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to displace [3H]- nisoxetin from Norepinephrine transporter in rat cerebral cortical homogenate
Measurement: Ki = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 305.39, ALogP 3.07, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CCN1CCOCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCOCC1
InChIKey: SFDFKLDQKSPRHB-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 2
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 512.61, ALogP 3.53, HBA 7, HBD 1, PSA 77.73, QED 0.4
Compound (SMILES): O=C(Nc1n[nH]c2nc(-c3ccco3)ccc12)C1CC1
InChIKey: FJINJXZTEKDFRA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 268.28, ALogP 2.57, HBA 4, HBD 2, PSA 83.81, QED 0.76
Compound (SMILES): O=C(Nc1n[nH]c2cc(-c3cccs3)ccc12)C1CC1
InChIKey: GWTAEVKZCDFFEX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 283.36, ALogP 3.64, HBA 3, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): COC(=O)C1C(c2ccc(I)cc2)CC2CCC1N2CCCF
InChIKey: HXWLAJVUJSVENX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro binding affinity towards dopamine transporter in rat striatal membranes by [3H]GBR-12395 displacement.
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 431.29, ALogP 3.76, HBA 3, HBD 0, PSA 29.54, QED 0.53
Compound (SMILES): CCCCCc1ccc(C(=O)Nc2cccnc2)cc1
InChIKey: DZLXEBWNAFQZQI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 receptor expressed in HEK293 cells
Measurement: Ki = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 268.36, ALogP 4.07, HBA 2, HBD 1, PSA 41.99, QED 0.8
Compound (SMILES): COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)cc2)ccc1O
InChIKey: HJTVQHVGMGKONQ-LUZURFALSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using benzylamine as substrate
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 338.36, ALogP 3.36, HBA 5, HBD 2, PSA 83.83, QED 0.6
Compound (SMILES): C=CCN1CC[C@H](N(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)C(C)C1
InChIKey: DZIVFTSZIVQCKX-QBGQUKIHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against Mu opioid receptor using [35S]GTP-gamma-S, binding assay in guinea pig caudate membranes blocked with 6000 nM CTAP
Measurement: Kd = 4667 nM (pChEMBL 5.329999923706055)
Descriptors: MW 405.59, ALogP 5.2, HBA 3, HBD 0, PSA 26.79, QED 0.56
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O
InChIKey: DWRXFEITVBNRMK-JAGXHNFQSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Varicella-zoster virus (strain Dumas) (HHV-3) (Human herpesvirus 3)
UniProt: P09250
Assay: Inhibitory concentration against Varicella- zoster virus thymidine kinase(VZV TK)
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 258.23, ALogP -2.54, HBA 7, HBD 4, PSA 124.78, QED 0.46
Compound (SMILES): C=CCN1CC[C@H](N(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)[C@H](C)C1
InChIKey: DZIVFTSZIVQCKX-BWKNWUBXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards opioid kappa receptor using [3H]U-69593 as radioligand
Measurement: Ki = 1448 nM (pChEMBL 5.840000152587891)
Descriptors: MW 405.59, ALogP 5.2, HBA 3, HBD 0, PSA 26.79, QED 0.56
Compound (SMILES): CC(C(=O)OC1CCCCC1)c1ccncc1
InChIKey: ZUSBLVRUYCSEGN-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Concentration required to inhibit 50% activity of rat testicular Cytochrome P450 steroid 17-alpha-hydroxylase/17,20 lyase was determined
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 233.31, ALogP 3.06, HBA 3, HBD 0, PSA 39.19, QED 0.75
Compound (SMILES): CC(C)CC(C)OC(=O)Cc1ccncc1
InChIKey: LCGYDQQWQVOYFJ-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Concentration required to inhibit 50% activity of rat testicular Cytochrome P450 steroid 17-alpha-hydroxylase/17,20 lyase was determined
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 221.3, ALogP 2.6, HBA 3, HBD 0, PSA 39.19, QED 0.72
Compound (SMILES): O=C(c1ccc(OCCCN2CC[C@H](NS(=O)(=O)c3ccc(F)cc3)C2)cc1)C1CC1
InChIKey: NMOWFTXQHLZDDV-FQEVSTJZSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to the human Histamine H1 receptor
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 446.54, ALogP 3.24, HBA 5, HBD 1, PSA 75.71, QED 0.45
Compound (SMILES): O=C(c1ccc(OCCCN2CC[C@H](NS(=O)(=O)c3cccc(F)c3)C2)cc1)C1CC1
InChIKey: WLLPQVLLLQINAX-FQEVSTJZSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to the human Histamine H1 receptor
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 446.54, ALogP 3.24, HBA 5, HBD 1, PSA 75.71, QED 0.45
Compound (SMILES): O=C(c1ccc(OCCCN2CC[C@H](NS(=O)(=O)c3ccccc3F)C2)cc1)C1CC1
InChIKey: YFHPQEMWPYAXGG-IBGZPJMESA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to the human Histamine H1 receptor
Measurement: Ki = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 446.54, ALogP 3.24, HBA 5, HBD 1, PSA 75.71, QED 0.45
Compound (SMILES): N=C(N)NCCCCNC(=N)N
InChIKey: HGMDNMBBCKDWTQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 172.24, ALogP -1.27, HBA 2, HBD 6, PSA 123.8, QED 0.18
Compound (SMILES): O=C(c1ccc(OCCCN2CC[C@H](NS(=O)(=O)c3ccc(Cl)cc3)C2)cc1)C1CC1
InChIKey: BTCOIJOGNYPDOY-FQEVSTJZSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to the human Histamine H1 receptor
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 463, ALogP 3.75, HBA 5, HBD 1, PSA 75.71, QED 0.43
Compound (SMILES): O=C(c1ccc(OCCCN2CC[C@H](NS(=O)(=O)c3cccc(Cl)c3)C2)cc1)C1CC1
InChIKey: DKTSZKSSVLOHMC-FQEVSTJZSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to the human Histamine H1 receptor
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 463, ALogP 3.75, HBA 5, HBD 1, PSA 75.71, QED 0.43
Compound (SMILES): CC(C)(C)C1CCC(OC(=O)Cc2ccncc2)CC1
InChIKey: IKQALCFUJBVZDS-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Concentration required to inhibit 50% activity of rat testicular Cytochrome P450 steroid 17-alpha-hydroxylase/17,20 lyase was determined
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 275.39, ALogP 3.77, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CCCN(C)CC/C=C(/C)CCC1OC1(C)C
InChIKey: QVSSLEUYYYXQOL-VWRUEXRFSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Compound was evaluated for the inhibition of microsomal 2,3-oxidosqualene cyclase in Candida albicans microsomes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.73, ALogP 8.41, HBA 2, HBD 0, PSA 15.77, QED 0.14
Compound (SMILES): CN1CCOCCN(C)CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CC1
InChIKey: JHWNRWTWKSNTOD-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 2
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 511.63, ALogP 3.06, HBA 7, HBD 1, PSA 71.74, QED 0.37
Compound (SMILES): C=CCN1CC[C@H](N(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)[C@@H](C)C1
InChIKey: DZIVFTSZIVQCKX-OFVILXPXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards opioid kappa receptor using [3H]U-69593 as radioligand
Measurement: Ki = 8695 nM (pChEMBL 5.059999942779541)
Descriptors: MW 405.59, ALogP 5.2, HBA 3, HBD 0, PSA 26.79, QED 0.56
Compound (SMILES): O=C(c1ccc(OCCCN2CC[C@H](NS(=O)(=O)c3ccccc3)C2)cc1)C1CC1
InChIKey: INULYJUFVOFQOR-FQEVSTJZSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to the human Histamine H1 receptor
Measurement: Ki = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 428.55, ALogP 3.1, HBA 5, HBD 1, PSA 75.71, QED 0.46
Compound (SMILES): CCN1CCOCCOCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CC1
InChIKey: FNTXTLNLTQPVBJ-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 2
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 512.61, ALogP 3.53, HBA 7, HBD 1, PSA 77.73, QED 0.4
Compound (SMILES): Nc1ccc2c3c(cccc13)-c1ccccc1-2
InChIKey: VHGJAFIHUSTRGB-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 217.27, ALogP 4.07, HBA 1, HBD 1, PSA 26.02, QED 0.44
Compound (SMILES): CC(C)(C(=O)OC1CCCCC1)c1ccncc1
InChIKey: KEEFXNAGBDWRRT-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Concentration required to inhibit 50% activity of rat testicular Cytochrome P450 steroid 17-alpha-hydroxylase/17,20 lyase was determined
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 247.34, ALogP 3.24, HBA 3, HBD 0, PSA 39.19, QED 0.77
Compound (SMILES): O=C(NCc1cccc(C(F)(F)F)c1)Nc1cccc2cnccc12
InChIKey: KPELIYBHXGTRBI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of binding to human vanilloid receptor subtype VR1
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 345.32, ALogP 4.58, HBA 2, HBD 2, PSA 54.02, QED 0.73
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CCCN(C)CC/C=C(\C)CCC1OC1(C)C
InChIKey: QVSSLEUYYYXQOL-HCHGGRKRSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Compound was evaluated for the inhibition of microsomal 2,3-oxidosqualene-lanosterol cyclase in Saccharomyces cerevisiae microsomes
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 429.73, ALogP 8.41, HBA 2, HBD 0, PSA 15.77, QED 0.14
Compound (SMILES): CN1CCC23c4c5ccc(O)c4O[C@H]2C(=O)[C@]2(CCc4ccccc4C2)C[C@@]3(O)C1C5
InChIKey: XNYCDEFYMIFVLX-IVYGMVBKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Inhibition of [3H]U-69593 binding to Opioid receptor kappa 1 from mouse brain membranes.
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 417.51, ALogP 2.53, HBA 5, HBD 2, PSA 70, QED 0.69
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Nc3ccccc3)cc(Nc3ncccn3)c2c1
InChIKey: MMMVHDBARFPCLX-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Binding affinity towards tissue type plasminogen activator
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 382.43, ALogP 3.91, HBA 5, HBD 4, PSA 116.78, QED 0.31
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)c4ccco4)nc23)CC1
InChIKey: YLMDJSLIPJEWKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 324.38, ALogP 3.22, HBA 4, HBD 2, PSA 74.16, QED 0.78
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(OS(C)(=O)=O)nc23)CC1
InChIKey: XCVHMFKWHHDTMW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 309.39, ALogP 1.71, HBA 5, HBD 1, PSA 75.29, QED 0.87
Compound (SMILES): CN1CCC23c4c5ccc(O)c4O[C@H]2C(=O)[C@]2(CCc4ccccc4C2)C[C@H]3C1C5
InChIKey: IIUUDIMDIVXVIV-ZHJCRICOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Inhibition of [3H]U-69593 binding to Opioid receptor kappa 1 from mouse brain membranes.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 401.51, ALogP 3.42, HBA 4, HBD 1, PSA 49.77, QED 0.74
Compound (SMILES): CN1CCC23c4c5ccc(O)c4O[C@H]2C(=O)[C@@]2(CCc4ccccc4C2)C[C@H]3C1C5
InChIKey: IIUUDIMDIVXVIV-DNBAHFTBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Inhibition of [3H]U-69593 binding to Opioid receptor kappa 1 from mouse brain membranes.
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 401.51, ALogP 3.42, HBA 4, HBD 1, PSA 49.77, QED 0.74