lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(/C=C/c2cc(C)sn2)cc(C(C)(C)C)c1O
InChIKey: WJPZDZPDZLICRJ-VOTSOKGWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 303.43, ALogP 4.63, HBA 4, HBD 1, PSA 42.35, QED 0.9
Compound (SMILES): CN1CCN(C2=Nc3cccnc3Oc3ccccc32)CC1
InChIKey: LSUUDGRQSAQSCO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine D2 receptor
Measurement: Ki = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 294.36, ALogP 2.51, HBA 5, HBD 0, PSA 40.96, QED 0.75
Compound (SMILES): CN1CCN(C2=Nc3ccccc3Sc3ncccc32)CC1
InChIKey: VJNQLNPFELPXCU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine D2 receptor
Measurement: Ki = 4073.8 nM (pChEMBL 5.389999866485596)
Descriptors: MW 310.43, ALogP 2.87, HBA 5, HBD 0, PSA 31.73, QED 0.75
Compound (SMILES): C#CCNC1CCc2ccc(OC(=O)N(C)C)cc2C1
InChIKey: HDMFPUCTKDEZMR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 2.2-10.1
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 272.35, ALogP 1.83, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): C#CCC1CCCc2ccc(OC(=O)N(C)CC)cc21
InChIKey: XVQPTZAVZDYLGD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 29.3-103
Measurement: IC50 = 52400 nM (pChEMBL 4.28000020980835)
Descriptors: MW 271.36, ALogP 3.58, HBA 2, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): Nc1nnc(SCCN2CCC(Cc3ccccc3)CC2)s1
InChIKey: JPGHGALWWFYFIQ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12879
Assay: Antagonistic activity against NR1A/2A receptors in frog oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.51, ALogP 3.17, HBA 6, HBD 1, PSA 55.04, QED 0.82
Compound (SMILES): C[C@@H](O)c1nccc(N2CCN(c3nc(C(F)(F)F)cc(C(F)(F)F)n3)CC2)n1
InChIKey: RXLXTRACRNDDLO-SECBINFHSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: Concentration required for 50% in vitro inhibition of recombinant human sorbitol dehydrogenase (h-SDH)
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 422.33, ALogP 2.68, HBA 7, HBD 1, PSA 78.27, QED 0.76
Compound (SMILES): CC(C)Nc1cccnc1N(C)C1CCN(C(=O)c2cc3ccccc3[nH]2)CC1
InChIKey: MHQJAWRJJKMFDP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro for inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 391.52, ALogP 4.12, HBA 4, HBD 2, PSA 64.26, QED 0.69
Compound (SMILES): C[C@@H]1CC[C@H]2C(=O)[C@H]3O[C@]3(C)CC[C@@H]3O[C@@]3(C)CC[C@]1(C)[C@H]2C=O
InChIKey: ZPBAUHKQXIEUFB-DQAPRGMSSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibiting Platelet activating factor receptor by radioreceptor binding assay using rabbit platelets and [3H]-PAF
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 334.46, ALogP 3.31, HBA 4, HBD 0, PSA 59.2, QED 0.55
Compound (SMILES): CNC(c1cccc(O)c1)C(C)(C)C(=O)NCC1CC1
InChIKey: GSESOVPOIJJEIO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to rat Opioid receptor mu 1
Measurement: Ki = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 276.38, ALogP 2.21, HBA 3, HBD 3, PSA 61.36, QED 0.75
Compound (SMILES): CNC(c1cccc(O)c1)C(C)(C)C(=O)NCc1cccc2ccccc12
InChIKey: GNRSVTHQXVXCIC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to rat Opioid receptor mu 1
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 362.47, ALogP 4.15, HBA 3, HBD 3, PSA 61.36, QED 0.62
Compound (SMILES): COC(=O)Cc1c(-c2cccs2)nc2ncnc(N)c2c1-c1cccc(Br)c1
InChIKey: QHGWHYZVJHJJSE-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibition adenosine kinase activity in rat brain in vitro
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 455.34, ALogP 4.48, HBA 7, HBD 1, PSA 90.99, QED 0.46
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccccc2CN)cc1
InChIKey: GSPLBMSOTFGRNO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for inhibition of human Coagulation factor X
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 514.53, ALogP 4.67, HBA 6, HBD 2, PSA 107.08, QED 0.39
Compound (SMILES): NCc1ccccc1-n1nc(C(F)(F)F)cc1C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1
InChIKey: QTOOBBSLGMTGLR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for inhibition of human Coagulation factor X
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 515.52, ALogP 3.92, HBA 6, HBD 3, PSA 133.1, QED 0.36
Compound (SMILES): CN(Cc1ccc(Cl)c(Cl)c1)C(=O)Nc1cccc2ccc(O)cc12
InChIKey: QJQDIGOWUAUNCO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Binding affinity towards cloned human vanilloid receptor subtype 1 in HEK293 cell membranes using [3H]RTX as radioligand
Measurement: Ki = 581 nM (pChEMBL 6.239999771118164)
Descriptors: MW 375.26, ALogP 5.52, HBA 2, HBD 2, PSA 52.57, QED 0.63
Compound (SMILES): O=C(NCCc1ccccc1)Nc1cccc2ccc(O)cc12
InChIKey: GEUKISVKZZXBDD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Binding affinity towards cloned human vanilloid receptor subtype 1 in HEK293 cell membranes using [3H]RTX as radioligand
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 306.37, ALogP 3.91, HBA 2, HBD 3, PSA 61.36, QED 0.68
Compound (SMILES): O=C(CCc1ccc(Cl)c(Cl)c1)Nc1cccc2ccc(O)cc12
InChIKey: YHFOTYKYNDZBHB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Binding affinity towards cloned human vanilloid receptor subtype 1 in HEK293 cell membranes using [3H]RTX as radioligand
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 360.24, ALogP 5.42, HBA 2, HBD 2, PSA 49.33, QED 0.65
Compound (SMILES): O=C(O)CC(Cc1ccccc1)C(=O)O
InChIKey: GTOFKXZQQDSVFH-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: In vitro inhibition of purified Carboxypeptidase B (CPB) by clot lysis assay in human plasma
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 208.21, ALogP 1.4, HBA 2, HBD 2, PSA 74.6, QED 0.77
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(=O)O)CC(=O)NCCc1ccccc1
InChIKey: GXFJMFOVYVIXAB-OWPQXHQJSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of binding of [125I](Nle)-HG-13 labeled gCholecystokinin type B receptor on isolated gastric mucosal cells of rabbit
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 649.79, ALogP 3.84, HBA 6, HBD 6, PSA 178.72, QED 0.14
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(=O)O)CC(=O)NCc1ccccc1
InChIKey: CIDLHGBJZWCCQU-SAAIGDAKSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of binding of [125I]-(Nle)-HG-13 labeled Cholecystokinin type B receptor on isolated gastric mucosal cells of rabbit
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 635.76, ALogP 3.8, HBA 6, HBD 6, PSA 178.72, QED 0.15
Compound (SMILES): CCNc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: VLRUPVDWIXYKGR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro for inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 442.55, ALogP 2.33, HBA 6, HBD 3, PSA 110.43, QED 0.54
Compound (SMILES): CCNc1cccnc1N(C)C1CCN(C(=O)c2cc3ccccc3[nH]2)CC1
InChIKey: NEWBERNJFSGIGC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro for inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 377.49, ALogP 3.74, HBA 4, HBD 2, PSA 64.26, QED 0.71
Compound (SMILES): COc1cccc2c(O)nc(-c3ccc(N=[N+]=[N-])cc3)nc12
InChIKey: BLVUCZJFMHXSJA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P11103
Assay: Inhibition of the DNA repair Poly (ADP-ribose) polymerase 1, in permeabilised L1210 murine leukemia cells
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 293.29, ALogP 3.95, HBA 5, HBD 1, PSA 104, QED 0.45
Compound (SMILES): Cc1n[nH]c(SCCN2CCC(Cc3ccccc3)CC2)n1
InChIKey: BGXTYTCBNXGQNV-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12879
Assay: Antagonistic activity against NR1A/2A receptors in frog oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.47, ALogP 3.16, HBA 4, HBD 1, PSA 44.81, QED 0.83
Compound (SMILES): c1ccc(CC2CCN(CCSc3nc[nH]n3)CC2)cc1
InChIKey: MSJYIZYVCUYMCU-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12879
Assay: Antagonistic activity against NR1A/2A receptors in frog oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.45, ALogP 2.85, HBA 4, HBD 1, PSA 44.81, QED 0.83
Compound (SMILES): C#CCC1CCCc2ccc(OC(=O)N(C)C)cc21
InChIKey: XSFXVFBRSREQBM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 3.18-5.07
Measurement: IC50 = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 257.33, ALogP 3.19, HBA 2, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): C/C1=C\CC[C@@]2(C)O[C@@H]2[C@H](O)[C@@H]2CC[C@@H](C)[C@](C)(CC1)[C@H]2COc1ccon1
InChIKey: CSCZSOHGNMQSJO-MDKYJMFHSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibiting Platelet activating factor receptor by radioreceptor binding assay using rabbit platelets and [3H]-PAF
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 389.54, ALogP 4.76, HBA 5, HBD 1, PSA 68.02, QED 0.6
Compound (SMILES): Cc1ccc(Cl)c(Nc2ccccc2C(=O)NCCO)c1Cl
InChIKey: YBHLBHNOYSSMNT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of the ovine Prostaglandin G/H synthase 1 was determined by thin-layer chromatography assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 339.22, ALogP 3.77, HBA 3, HBD 3, PSA 61.36, QED 0.78
Compound (SMILES): Cc1ccc(Cl)c(Nc2ccccc2C(=O)N[C@H](C)C(=O)O)c1Cl
InChIKey: LOEPGBRKFZEPCZ-SNVBAGLBSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of the ovine Prostaglandin G/H synthase 1 was determined by thin-layer chromatography assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 367.23, ALogP 4.25, HBA 3, HBD 3, PSA 78.43, QED 0.74
Compound (SMILES): O=C(NCCCn1ccnc1)c1ccccc1Br
InChIKey: OBRZWHSFTUVBGA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 308.18, ALogP 2.47, HBA 3, HBD 1, PSA 46.92, QED 0.86
Compound (SMILES): Cc1cnc(C(CO)Cc2cccc3ccccc23)cc1OC1CCCCC1
InChIKey: GBUIIGRFJNDCKN-UHFFFAOYSA-N
Target: Potassium-transporting ATPase (PROTEIN COMPLEX), Sus scrofa
UniProt: P18434
Assay: The compound was tested for its inhibitory activity against H+/K+ ATPase by using hog stomach membrane fractions (pH 6.4)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 375.51, ALogP 5.57, HBA 3, HBD 1, PSA 42.35, QED 0.61
Compound (SMILES): CCN(C)C(=O)Oc1ccc2c(c1)CC(N)CC2
InChIKey: WKBSDSIQLLUCRW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 33.4-148
Measurement: IC50 = 79600 nM (pChEMBL 4.099999904632568)
Descriptors: MW 248.33, ALogP 1.95, HBA 3, HBD 1, PSA 55.56, QED 0.87
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)N(C)C(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: AZDMRQCLZWWKEK-FKPOJLNCSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Affinity for human Opioid receptor like 1 (ORL-1) expressed in HEK293 cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1823.1
Compound (SMILES): O=C(O)CC(NC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1)c1cncc(-c2ccccc2)c1
InChIKey: URUQCDJWYNLAGR-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 492.62, ALogP 3.4, HBA 5, HBD 3, PSA 111.63, QED 0.49
Compound (SMILES): C[C@H](Nc1nc(N[C@H]2CC[C@H](N)CC2)nc2c1ncn2C1CCCC1)c1ccccc1
InChIKey: ICOAPDOBTUNNPQ-WDSOQIARSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of cyclic dependent kinase 2 (CDK2)/cyclin E
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 419.58, ALogP 4.8, HBA 7, HBD 3, PSA 93.68, QED 0.53
Compound (SMILES): CCn1c(N2CCN(c3ccnc(CO)n3)CC2)nc2ccccc21
InChIKey: BCKYQDIGOJEGDR-UHFFFAOYSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: Concentration required for 50% in vitro inhibition in sheep liver sorbitol dehydrogenase (s-SDH)
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 338.42, ALogP 1.67, HBA 7, HBD 1, PSA 70.31, QED 0.78
Compound (SMILES): CC1(C)NC(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIKey: CYCKLVAQENOQPG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of 1.0 nM [3H]mibolerone binding to human androgen receptor of PC3/AR cell lysate
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 297.24, ALogP 2.41, HBA 3, HBD 1, PSA 73.2, QED 0.81
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1CCCCN1CCN(CCOCc2ccc(O)c(C(N)=O)c2)CC1
InChIKey: LOKLTBZVOBVECV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of 1.0 nM [3H]mibolerone binding to human androgen receptor of PC3/AR cell lysate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 630.67, ALogP 3.54, HBA 8, HBD 2, PSA 143.44, QED 0.27
Compound (SMILES): CN(C)c1ccc(-c2nc3ncnc(N)c3cc2-c2ccccc2)cc1
InChIKey: GKBWGMHGJMOLAZ-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibition adenosine kinase activity in rat brain in vitro
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 341.42, ALogP 4.01, HBA 5, HBD 1, PSA 67.93, QED 0.61
Compound (SMILES): OC[C@H]1CN(Cc2n[nH]c3c(O)ncnc23)CC1O
InChIKey: SLIJUTHLNPWRDL-XPJFZRNWSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Binding affinity towards Human Purine Nucleoside Phosphorylase was reported
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 265.27, ALogP -1.16, HBA 7, HBD 4, PSA 118.39, QED 0.55
Compound (SMILES): Nc1nnc(SCCCN2CCC(Cc3ccccc3)CC2)s1
InChIKey: CNDAXLGGGKGYAE-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12879
Assay: Antagonistic activity against NR1A/2A receptors in frog oocytes
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 348.54, ALogP 3.56, HBA 6, HBD 1, PSA 55.04, QED 0.61
Compound (SMILES): O=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)C2CCN(C3CCNCC3)CC2)C1)c1cccnc1
InChIKey: OSWCPUORIOBICX-IRLDBZIGSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 471.6, ALogP 1.42, HBA 6, HBD 3, PSA 114.87, QED 0.55
Compound (SMILES): COc1cccc2c(O)nc(-c3ccc(N)cc3)nc12
InChIKey: OEJHWPFKCMOXFG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS-1 (unknown origin) using histone as substrate incubated for 30 mins by colorimetric assay
Measurement: IC50 = 1284 nM (pChEMBL 5.889999866485596)
Descriptors: MW 267.29, ALogP 2.59, HBA 5, HBD 2, PSA 81.26, QED 0.7
Compound (SMILES): O=C(O)C[C@@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1ncc(C(F)(F)F)cc1Cl
InChIKey: FNPWXTKGJJVKAY-CRAIPNDOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 66.8 nM (pChEMBL 7.170000076293945)
Descriptors: MW 518.96, ALogP 3.4, HBA 5, HBD 3, PSA 111.63, QED 0.49
Compound (SMILES): O=C(O)C(O)CNC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1
InChIKey: XGDVRXHWQGEVTD-KWCCSABGSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 355.44, ALogP -0.43, HBA 5, HBD 4, PSA 118.97, QED 0.49
Compound (SMILES): O=C(O)CC(NC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1)c1cncc(-c2ccc(Cl)s2)c1
InChIKey: DOIXTLSLWVMJJW-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 533.09, ALogP 4.11, HBA 6, HBD 3, PSA 111.63, QED 0.45
Compound (SMILES): CC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: XQBWITORWNZMQG-KMOVSZGYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Affinity for human Opioid receptor like 1 (ORL-1) expressed in HEK293 cells
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 1823.1
Compound (SMILES): CC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: FBSIFFHLVXSJIC-KMOVSZGYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Affinity for human Opioid receptor like 1 (ORL-1) expressed in HEK293 cells
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 1823.1
Compound (SMILES): CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: CBBZIEAUVSBRPS-KMOVSZGYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Affinity for human Opioid receptor like 1 (ORL-1) expressed in HEK293 cells
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 1823.1
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1CCOCCOCc1ccc(O)c(C(N)=O)c1
InChIKey: XOLGYJLNPPEAOO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of 1.0 nM [3H]mibolerone binding to human androgen receptor of PC3/AR cell lysate
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 534.49, ALogP 3.16, HBA 7, HBD 2, PSA 146.19, QED 0.35
Compound (SMILES): Cc1n[nH]c(SCCCN2CCC(Cc3ccccc3)CC2)n1
InChIKey: KZYIZCRZAALFIE-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12879
Assay: Antagonistic activity against NR1A/2A receptors in frog oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.5, ALogP 3.55, HBA 4, HBD 1, PSA 44.81, QED 0.62
Compound (SMILES): c1ccc(CC2CCN(CCCSc3nc[nH]n3)CC2)cc1
InChIKey: VVFBLNODTINYDD-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12879
Assay: Antagonistic activity against NR1A/2A receptors in frog oocytes
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 316.47, ALogP 3.24, HBA 4, HBD 1, PSA 44.81, QED 0.63
Compound (SMILES): c1ccc(CC2CCN(CCCSc3ncc[nH]3)CC2)cc1
InChIKey: WXLOSQFHJKGZSL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12879
Assay: Antagonistic activity against NR1A/2A receptors in frog oocytes
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 315.49, ALogP 3.85, HBA 3, HBD 1, PSA 31.92, QED 0.62
Compound (SMILES): OCc1nccc(N2CCN(c3ccc4ccccc4n3)CC2)n1
InChIKey: BEZFVDUZFACHTM-UHFFFAOYSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: Concentration required for 50% in vitro inhibition in sheep liver sorbitol dehydrogenase (s-SDH)
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 321.38, ALogP 1.84, HBA 6, HBD 1, PSA 65.38, QED 0.79
Compound (SMILES): O=C(O)C[C@@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cnc2ccccc2c1
InChIKey: FGJKSKYLEOZELA-NFBKMPQASA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 466.58, ALogP 2.89, HBA 5, HBD 3, PSA 111.63, QED 0.55
Compound (SMILES): O=C(OC1COc2cc(O)cc(O)c2C1)c1cc(O)c(O)c(O)c1
InChIKey: JHAUIQDZLXLNSY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase polymerization using wild type HIV-1-RT enzyme
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 334.28, ALogP 1.38, HBA 8, HBD 5, PSA 136.68, QED 0.41
Compound (SMILES): O=C(OC1COc2cccc(O)c2C1)c1cc(O)c(O)c(O)c1
InChIKey: ORWNNVZTMROQEM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase polymerization using wild type HIV-1-RT enzyme
Measurement: IC50 = 45500 nM (pChEMBL 4.340000152587891)
Descriptors: MW 318.28, ALogP 1.67, HBA 7, HBD 4, PSA 116.45, QED 0.49
Compound (SMILES): C#CCNC1CCc2ccc(OC(=O)N(C)CC)cc2C1
InChIKey: LHCNMMLMHAYVJW-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: In vitro inhibitory concentration against Butyrylcholinesterase of horse serum; value ranges from 0.28-0.30
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 286.38, ALogP 2.22, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): C[C@@H](O)c1nccc(N2CCN(c3nccc(-c4ccccc4)n3)CC2)n1
InChIKey: NCIXZUYMEBFDQH-OAHLLOKOSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: Concentration required for 50% in vitro inhibition of recombinant human sorbitol dehydrogenase (h-SDH)
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 362.44, ALogP 2.31, HBA 7, HBD 1, PSA 78.27, QED 0.76
Compound (SMILES): COc1cccc2c(O)nc(C)nc12
InChIKey: ZWCBMSNYXIFTCM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P11103
Assay: Inhibition of the DNA repair Poly (ADP-ribose) polymerase 1, in permeabilised L1210 murine leukemia cells
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 190.2, ALogP 1.65, HBA 4, HBD 1, PSA 55.24, QED 0.74
Compound (SMILES): CCc1c(C#N)cc2ccccc2c1C(=O)N(C)C[C@@H](CCN1CCC(c2ccccc2[S@+](C)[O-])CC1)c1ccc(Cl)c(Cl)c1
InChIKey: NSRJRZGIVAVYNI-UDKJZQBVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards human Tachykinin receptor 1 was determined by using [3H]SP as a radioligand
Measurement: Ki = 2.94 nM (pChEMBL 8.529999732971191)
Descriptors: MW 660.71, ALogP 8.44, HBA 4, HBD 0, PSA 70.4, QED 0.16
Compound (SMILES): CCC(/N=C(\S)Nc1nccs1)c1ccccc1
InChIKey: PBDIRHCFDNJKQO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against non-nucleoside reverse transcriptase inhibitors (NNRTI) -resistant HIV-1 strain A17 with a Y181C mutation in RT (reverse transcriptase)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 277.42, ALogP 3.99, HBA 3, HBD 2, PSA 37.28, QED 0.5
Compound (SMILES): Cc1ccc(-c2c(-c3cccs3)nc3ncnc(N)c3c2-c2ccc(C)c(F)c2)cc1F
InChIKey: SGKWBFDQCJDIDV-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibition adenosine kinase activity in rat brain in vitro
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 444.51, ALogP 6.56, HBA 5, HBD 1, PSA 64.69, QED 0.34
Compound (SMILES): Nc1ncnc2nc(-c3cccs3)c(-c3ccccc3)c(-c3ccccc3)c12
InChIKey: LLOYWJOZQUIAAS-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibition adenosine kinase activity in rat brain in vitro
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 380.48, ALogP 5.67, HBA 5, HBD 1, PSA 64.69, QED 0.44
Compound (SMILES): CN(C)c1ccc(-c2nc3ncnc(N)c3c(-c3ccccc3)c2-c2ccccc2)cc1
InChIKey: FSAWFKKQVBJPCL-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibition adenosine kinase activity in rat brain in vitro
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 417.52, ALogP 5.67, HBA 5, HBD 1, PSA 67.93, QED 0.41
Compound (SMILES): CC(C)c1ccc(-c2c(-c3ccc(N(C)C)cc3)nc3ncnc(N)c3c2-c2ccc(C(C)C)cc2)cc1
InChIKey: XRMDQDPTBZOBAD-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibition adenosine kinase activity in rat brain in vitro
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 501.68, ALogP 7.92, HBA 5, HBD 1, PSA 67.93, QED 0.26
Compound (SMILES): Nc1ncnc2nc(-c3ccc(N4CCOCC4)nc3)c(Cc3ccccc3)c(-c3cccc(Br)c3)c12
InChIKey: WGAXWNJGYOYHAU-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibition adenosine kinase activity in rat brain in vitro
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 553.46, ALogP 5.53, HBA 7, HBD 1, PSA 90.05, QED 0.31
Compound (SMILES): CN(C)CCc1cccc(OC(=O)N(C)C)c1
InChIKey: WPSQKSZQTBMLDQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 0.12-0.32
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 236.31, ALogP 1.85, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): CCN(C)C(=O)Oc1cccc(CCNC)c1
InChIKey: KIJIBWBXZSOASH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 12.7-36.8
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 236.31, ALogP 1.9, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): OCc1nccc(N2CCN(c3nccc4ccccc34)CC2)n1
InChIKey: IQCFOZXJRKINGO-UHFFFAOYSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: Concentration required for 50% in vitro inhibition in sheep liver sorbitol dehydrogenase (s-SDH)
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 321.38, ALogP 1.84, HBA 6, HBD 1, PSA 65.38, QED 0.79
Compound (SMILES): COc1ccc(-c2cncc(C(CC(=O)O)NC(=O)C3CCCN(C(=O)CCC4CCNCC4)C3)c2)cc1
InChIKey: VXMVUSYMRFXJMC-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 522.65, ALogP 3.41, HBA 6, HBD 3, PSA 120.86, QED 0.44
Compound (SMILES): CC(C)(C)C#C[C@@H](CC(=O)O)NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1
InChIKey: VVKBGBCCSDVWHK-MOPGFXCFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 419.57, ALogP 2.01, HBA 4, HBD 3, PSA 98.74, QED 0.55
Compound (SMILES): CN1CCC(CCC(=O)N2CCC[C@@H](C(=O)N[C@H](CC(=O)O)c3ccc4c(c3)OCO4)C2)CC1
InChIKey: DFDCHFSRONUYME-WOJBJXKFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 473.57, ALogP 2.41, HBA 6, HBD 2, PSA 108.41, QED 0.6
Compound (SMILES): Cc1nc(O)c2cccc(C)c2n1
InChIKey: CJXMJXBJIWEHRP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P11103
Assay: Inhibition of the DNA repair Poly (ADP-ribose) polymerase 1, in permeabilised L1210 murine leukemia cells
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 174.2, ALogP 1.95, HBA 3, HBD 1, PSA 46.01, QED 0.66
Compound (SMILES): O=c1oc2ccccc2cc1O
InChIKey: MJKVTPMWOKAVMS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 162.14, ALogP 1.5, HBA 3, HBD 1, PSA 50.44, QED 0.6
Compound (SMILES): CCCCCc1c(-c2ccc(N(C)C)nc2)nc2ncnc(N)c2c1-c1cccc(Br)c1
InChIKey: LFYOZWNGKIRTMY-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibition adenosine kinase activity in rat brain in vitro
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 491.44, ALogP 5.9, HBA 6, HBD 1, PSA 80.82, QED 0.32
Compound (SMILES): CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: FNRHKDQQWGJCOM-KMOVSZGYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Affinity for human Opioid receptor like 1 (ORL-1) expressed in HEK293 cells
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 1822.11
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: RXAACDRLBPKKHH-YGXYGYJOSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity for human Melanocortin-3 receptor
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 766.9, ALogP 0.87, HBA 7, HBD 10, PSA 266.28, QED 0.07
Compound (SMILES): COc1ncc([C@H](CC(=O)O)NC(=O)[C@@H]2CCCN(C(=O)CCC3CCNCC3)C2)cc1Cl
InChIKey: POMPVFVGEMHCEN-APWZRJJASA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 480.99, ALogP 2.39, HBA 6, HBD 3, PSA 120.86, QED 0.5
Compound (SMILES): O=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cnc(Cl)c(Cl)c1
InChIKey: HDNLLSLLYCIFIU-QAPCUYQASA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 485.41, ALogP 3.04, HBA 5, HBD 3, PSA 111.63, QED 0.49
Compound (SMILES): O=C(OC1COc2ccccc2C1)c1cc(O)c(O)c(O)c1
InChIKey: DHZFJGMXZNYFJY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase polymerization using wild type HIV-1-RT enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.28, ALogP 1.96, HBA 6, HBD 3, PSA 96.22, QED 0.58
Compound (SMILES): CCC(=O)OC[C@H]1[C@H]2CC[C@@H](C)[C@]1(C)CC/C(C)=C/CC[C@@]1(C)O[C@@H]1[C@@H]2O
InChIKey: SHQCLBASYLRLPN-VVKMVKBGSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibiting Platelet activating factor receptor by radioreceptor binding assay using rabbit platelets and [3H]-PAF
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 378.55, ALogP 4.65, HBA 4, HBD 1, PSA 59.06, QED 0.44
Compound (SMILES): S=C(NCCCn1ccnc1)Nc1nccs1
InChIKey: ZNGWLXUWKOFBOA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against non-nucleoside reverse transcriptase inhibitors (NNRTI) -resistant HIV-1 strain A17 with a Y181C mutation in RT (reverse transcriptase)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 267.38, ALogP 1.72, HBA 5, HBD 2, PSA 54.77, QED 0.64
Compound (SMILES): S=C(NCCC1=CCCCC1)Nc1nccs1
InChIKey: JEEQHOFOHFXNGK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against non-nucleoside reverse transcriptase inhibitors (NNRTI) -resistant HIV-1 strain A17 with a Y181C mutation in RT (reverse transcriptase)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 267.42, ALogP 3.32, HBA 3, HBD 2, PSA 36.95, QED 0.65
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)c(CN)c1
InChIKey: ZRSHJWAZRVCTQW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for inhibition of human Coagulation factor X
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 562.55, ALogP 4.82, HBA 7, HBD 2, PSA 116.31, QED 0.31
Compound (SMILES): C/C1=C\CC[C@@]2(C)O[C@@H]2C(=O)[C@@H]2CC[C@@H](C)[C@](C)(CC1)[C@H]2COC(=O)N(C)C
InChIKey: AAHCRDONHPHFSA-WAAYAITMSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibiting Platelet activating factor receptor by radioreceptor binding assay using rabbit platelets and [3H]-PAF
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 391.55, ALogP 4.6, HBA 4, HBD 0, PSA 59.14, QED 0.51
Compound (SMILES): C/C1=C\CC[C@@]2(C)O[C@@H]2C(=O)[C@@H]2CC[C@@H](C)[C@](C)(CC1)[C@H]2COc1ccon1
InChIKey: RNLUPUVGZUMYIA-NTEGGUNJSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibiting Platelet activating factor receptor by radioreceptor binding assay using rabbit platelets and [3H]-PAF
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 387.52, ALogP 4.97, HBA 5, HBD 0, PSA 64.86, QED 0.54
Compound (SMILES): Cn1cc(CN2CCN(C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)NC3c4ccccc4C[C@H]3O)[C@H](C(=O)NC(C)(C)C)C2)c2ccccc21
InChIKey: WPECFSSKCMFDKA-FAPGSCBKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against wild type HIV-1 protease
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 665.88, ALogP 3.96, HBA 7, HBD 4, PSA 110.07, QED 0.19
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cc3ccccc3o2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1c2ccccc2C[C@H]1O
InChIKey: AOMZDQMIOCTPQP-CFSTZTOESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against wild type HIV-1 protease
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 652.84, ALogP 4.22, HBA 7, HBD 4, PSA 118.28, QED 0.19
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cc3cc(F)ccc3o2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1c2ccccc2C[C@H]1O
InChIKey: UBDJNLDVQBFRGZ-FOGBGCKRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against wild type HIV-1 protease
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 670.83, ALogP 4.36, HBA 7, HBD 4, PSA 118.28, QED 0.19
Compound (SMILES): CC(=O)c1cc2ccccc2oc1=O
InChIKey: CSPIFKKOBWYOEX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 188.18, ALogP 2, HBA 3, HBD 0, PSA 47.28, QED 0.51
Compound (SMILES): C[C@@H](O)c1nccc(N2CCN(c3ccnc(CCO)n3)CC2)n1
InChIKey: LEJUPFRBBLYLKY-GFCCVEGCSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: Concentration required for 50% in vitro inhibition of recombinant human sorbitol dehydrogenase (h-SDH)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 330.39, ALogP 0.18, HBA 8, HBD 2, PSA 98.5, QED 0.8
Compound (SMILES): Cc1cc(N2CCN(c3ccnc([C@@H](C)O)n3)CC2)nc(C)n1
InChIKey: VSICQSNVBXPTBF-GFCCVEGCSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: Concentration required for 50% in vitro inhibition of recombinant human sorbitol dehydrogenase (h-SDH)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 314.39, ALogP 1.26, HBA 7, HBD 1, PSA 78.27, QED 0.91
Compound (SMILES): Cc1cc(C)nc(N2CCN(c3ccnc([C@@H](C)O)n3)CC2)n1
InChIKey: OJONGCSHUYESNH-CYBMUJFWSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: Concentration required for 50% in vitro inhibition of recombinant human sorbitol dehydrogenase (h-SDH)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 314.39, ALogP 1.26, HBA 7, HBD 1, PSA 78.27, QED 0.91
Compound (SMILES): CN(C)c1ccc(-c2nc3ncnc(N)c3c(-c3cccc(Br)c3)c2C2CCCCC2)cn1
InChIKey: FAJYEYOAVFDHOL-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibition adenosine kinase activity in rat brain in vitro
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 503.45, ALogP 6.21, HBA 6, HBD 1, PSA 80.82, QED 0.36
Compound (SMILES): CC(C)c1c(-c2ccc(N3CCOCC3)nc2)nc2ncnc(N)c2c1-c1cccc(Br)c1
InChIKey: FEFIKJGMSHRSMH-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibition adenosine kinase activity in rat brain in vitro
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 505.42, ALogP 5.06, HBA 7, HBD 1, PSA 90.05, QED 0.41
Compound (SMILES): CN(C)c1ccc(-c2nc3ncnc(N)c3c(-c3cc(Br)cs3)c2C2CC2)cn1
InChIKey: VLNWWFUSUIJISD-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibition adenosine kinase activity in rat brain in vitro
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 467.4, ALogP 5.1, HBA 7, HBD 1, PSA 80.82, QED 0.45
Compound (SMILES): CC(c1cccc(OC(=O)N(C)C)c1)N(C)C
InChIKey: AIHREYCBCYOMLZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 236.31, ALogP 2.37, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): OCc1nccc(N2CCN(c3nc(Cl)nc(Cl)n3)CC2)n1
InChIKey: ABOAIPXNJBOFBA-UHFFFAOYSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: Concentration required for 50% in vitro inhibition in sheep liver sorbitol dehydrogenase (s-SDH)
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 342.19, ALogP 0.79, HBA 8, HBD 1, PSA 91.16, QED 0.88
Compound (SMILES): Cc1cc(CO)nc(N2CCN(c3ccnc([C@@H](C)O)n3)C[C@H]2C)n1
InChIKey: CLSYUIACSIHNDU-CHWSQXEVSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: Concentration required for 50% in vitro inhibition of recombinant human sorbitol dehydrogenase (h-SDH)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 344.42, ALogP 0.84, HBA 8, HBD 2, PSA 98.5, QED 0.84
Compound (SMILES): O=S1(=O)N=C(N2CCN(c3ccnc(CO)n3)CC2)c2ccccc21
InChIKey: COYRNPAIVRDSDV-UHFFFAOYSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: Concentration required for 50% in vitro inhibition in sheep liver sorbitol dehydrogenase (s-SDH)
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 359.41, ALogP 0.24, HBA 7, HBD 1, PSA 98.99, QED 0.82
Compound (SMILES): CC(C)CC(CC(=O)N[C@H](CC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(N)=O)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
InChIKey: YXOOYMGXDFIVOI-SDFRNGIASA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of binding of [125I]-(Nle)-HG-13 labeled Cholecystokinin type B receptor on isolated gastric mucosal cells of rabbit
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 692.81, ALogP 2.7, HBA 7, HBD 7, PSA 221.81, QED 0.11
Compound (SMILES): O=C(OCCc1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: QXRABVWZNGKJQT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase polymerization using wild type HIV-1-RT enzyme
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 306.27, ALogP 1.61, HBA 7, HBD 5, PSA 127.45, QED 0.43
Compound (SMILES): CC1=C(/C=C/C#Cc2cccc(C(=O)O)c2)C(C)(C)CCC1
InChIKey: LIFPWEGANPHLQB-LFYBBSHMSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Transcriptional activation of retinoic acid receptor RAR alpha; not active
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.39, ALogP 4.82, HBA 1, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): CC1=C(/C=C/C#Cc2ccc(C(=O)O)cc2)C(C)(C)CCC1
InChIKey: BNVDMMYUHOFRII-WEVVVXLNSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Ability to inhibit TTNPB-induced transactivation at retinoic acid receptor alpha
Measurement: EC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 294.39, ALogP 4.82, HBA 1, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): C#CCNC(C)Cc1cccc(OC(=O)N(C)CCC)c1
InChIKey: RCRBGLVNYDDALK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 13.6-27.3
Measurement: IC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 288.39, ALogP 2.68, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): C#CCNC(C)Cc1cccc(OC(=O)N(C)CC)c1
InChIKey: RLJGNKUWFSRASJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 12.6-74.0
Measurement: IC50 = 33900 nM (pChEMBL 4.46999979019165)
Descriptors: MW 274.36, ALogP 2.29, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): C#CCNC(C)Cc1cccc(OC(=O)N(C)C)c1
InChIKey: JVHQRHHNABNBOK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 0.32-0.98
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 260.34, ALogP 1.9, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): C#CCN(C)CCc1cccc(OC(=O)N(C)CC)c1
InChIKey: NDPLWTXZPOCAPT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 7.3-50.4
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 274.36, ALogP 2.24, HBA 3, HBD 0, PSA 32.78, QED 0.75
Compound (SMILES): Cc1cc(CO)nc(N2C[C@@H](C)N(c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)n1
InChIKey: HOPCJRWDTAGVMB-HZSPNIEDSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: Concentration required for 50% in vitro inhibition of recombinant human sorbitol dehydrogenase (h-SDH)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 358.45, ALogP 1.22, HBA 8, HBD 2, PSA 98.5, QED 0.84
Compound (SMILES): CC(=O)OC[C@H]1[C@H]2CC[C@@H](C)[C@]1(C)CC/C(C)=C/CC[C@@]1(C)O[C@@H]1[C@@H]2O
InChIKey: UIWJTSRUBBDRKJ-BCJYLAGMSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibiting Platelet activating factor receptor by radioreceptor binding assay using rabbit platelets and [3H]-PAF
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 364.53, ALogP 4.26, HBA 4, HBD 1, PSA 59.06, QED 0.45
Compound (SMILES): C[C@@H](O)c1nccc(N2CCN(c3cnc4cc(Cl)c(Cl)cc4n3)CC2)n1
InChIKey: UMATXLGCAAEEBJ-LLVKDONJSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: Concentration required for 50% in vitro inhibition of recombinant human sorbitol dehydrogenase (h-SDH)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 405.29, ALogP 3.11, HBA 7, HBD 1, PSA 78.27, QED 0.72
Compound (SMILES): O=C(OCCCc1ccc(O)cc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
InChIKey: DWKWEQIKOVHMQW-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Evaluated against recombinant human Protein kinase C alpha
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 452.42, ALogP 3.23, HBA 8, HBD 5, PSA 161.59, QED 0.2