lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): FC(F)(F)c1nc2c(N3CCN(Cc4ccccc4)CC3)cccc2[nH]1
InChIKey: PSWUORNVMIRUSW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity towards human Dopamine receptor D2 expressed in CHO cells using [3H]spiperone
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 360.38, ALogP 3.9, HBA 3, HBD 1, PSA 35.16, QED 0.77
Compound (SMILES): CCOC(=O)CN(C(=O)CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)C1CCCCC1
InChIKey: KGPRGRZUQMYFDW-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using adenosine diphosphate (ADP) as activating agent in human platelet rich plasma (PRP)
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 454.53, ALogP 3.65, HBA 7, HBD 2, PSA 117.64, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2c(C)c(=O)n(C)c(=O)n2C)CC1
InChIKey: HIHZDNKKIUQQSC-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: The compound was tested for binding affinity against Alpha-1B adrenergic receptor, from human clones.
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 401.51, ALogP 1.03, HBA 8, HBD 1, PSA 71.74, QED 0.7
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CCCOc2ccc3[nH]c4nc(O)nc-4cc3c2)CC1
InChIKey: FYTROBAKOHFNCC-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using adenosine diphosphate (ADP) as activating agent in human platelet rich plasma (PRP)
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 426.47, ALogP 2.73, HBA 7, HBD 2, PSA 117.64, QED 0.44
Compound (SMILES): CN(C)C(=O)c1cccnc1NCCCN1CCN(c2ccccc2)CC1
InChIKey: QWMYVRUPMHJAHJ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: In vitro for the displacement of [3H]prazosin binding to bovine Alpha-1A adrenergic receptor
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 367.5, ALogP 2.41, HBA 5, HBD 1, PSA 51.71, QED 0.76
Compound (SMILES): O=C1Cc2c(ccc(Cl)c2N2CCN(Cc3ccccc3)CC2)N1
InChIKey: PIPVZEXRFVHTJJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity towards human Dopamine receptor D2 expressed in CHO cells using [3H]spiperone
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 341.84, ALogP 3.16, HBA 3, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): COC(=O)CN(C(=O)CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)C1CCCCC1
InChIKey: QUDPEUROOLGXHA-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using adenosine diphosphate (ADP) as activating agent in human platelet rich plasma (PRP)
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 440.5, ALogP 3.26, HBA 7, HBD 2, PSA 117.64, QED 0.41
Compound (SMILES): COc1cc(C(=O)NCC2(N(C)C)CCCC2)cc(OC)c1OCc1ccccc1
InChIKey: ZCYOBMASPXQBSZ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human Glycine Transporter type-2
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 412.53, ALogP 3.89, HBA 5, HBD 1, PSA 60.03, QED 0.68
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2ccccc12
InChIKey: SHGLJXBLXNNCTE-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 238.24, ALogP 3.17, HBA 3, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2ccccc2C(=O)N(C)C)CC1
InChIKey: GEDPLZQOWAXARY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: In vitro for the displacement of [3H]prazosin binding to bovine Alpha-1A adrenergic receptor
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 396.54, ALogP 3.02, HBA 5, HBD 1, PSA 48.05, QED 0.7
Compound (SMILES): Fc1cccc(F)c1CC/N=C(\S)Nc1ccc(Br)cn1
InChIKey: TWONRKIIQCCNQJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of mutant type (Cys181) HIV-1 (IIIB) RT
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 372.24, ALogP 4.06, HBA 2, HBD 2, PSA 37.28, QED 0.48
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2ncccc2C(=O)N(C)C)CC1
InChIKey: MNIPVWNHCWNYRB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: The compound was screened in vitro for the displacement of [3H]prazosin binding to bovine Alpha-1A adrenergic receptor
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 397.52, ALogP 2.42, HBA 6, HBD 1, PSA 60.94, QED 0.69
Compound (SMILES): O=C(O)/C=C\C(=O)O.c1nc(CCCOCCCC2CCCC2)c[nH]1
InChIKey: OIZPEHGNLMQBCW-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Functional Histamine H3 receptor antagonistic activity in vitro assay on guinea pig ileum
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 236.36, ALogP 3.33, HBA 2, HBD 1, PSA 37.91, QED 0.7
Compound (SMILES): O=C(O)/C=C\C(=O)O.c1nc(CCCOCCC2CCCCC2)c[nH]1
InChIKey: FBYWKEWYNYSRHY-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Functional Histamine H3 receptor antagonistic activity in vitro assay on guinea pig ileum
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 236.36, ALogP 3.33, HBA 2, HBD 1, PSA 37.91, QED 0.74
Compound (SMILES): Cc1ccc(C[N+](C)(C)C)o1
InChIKey: KOWVJDFMEZKDDT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO cells by liquid scintillation counter
Measurement: Ki = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 154.23, ALogP 1.79, HBA 1, HBD 0, PSA 13.14, QED 0.59
Compound (SMILES): O=S(=O)(CCCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)c1ccccc1
InChIKey: PSFRCKHLCWZSJR-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using adenosine diphosphate (ADP) as activating agent in human platelet rich plasma (PRP)
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 397.46, ALogP 3.4, HBA 6, HBD 2, PSA 105.17, QED 0.46
Compound (SMILES): CN1CCN(C2=Cc3ccccc3Oc3ccccc32)CC1
InChIKey: ZCCUIFWJESTQQQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Affinity was evaluated by inhibition of [125I]LSD binding to NIH 3T3 cells transfected with cloned rat 5-hydroxytryptamine 2A receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 292.38, ALogP 3.54, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): Cn1cnc([N+](=O)[O-])c1Sc1nc[nH]n1
InChIKey: YUPUITJUYVPDSP-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 226.22, ALogP 0.6, HBA 7, HBD 1, PSA 102.53, QED 0.61
Compound (SMILES): CN(C)C(=O)c1cccnc1NCCCN1CCN(c2ccccc2OCC2CC2)CC1
InChIKey: OZYNWIFOAZCZEC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: In vitro for the displacement of [3H]prazosin binding to bovine Alpha-1A adrenergic receptor
Measurement: Ki = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 437.59, ALogP 3.2, HBA 6, HBD 1, PSA 60.94, QED 0.58
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@H](C=O)CC(=O)O
InChIKey: GCIXFQFILPSHQY-WMZOPIPTSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Binding affinity towards human Caspase-6
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 414.46, ALogP 1.91, HBA 5, HBD 3, PSA 121.8, QED 0.48
Compound (SMILES): COc1cc2oc(=O)c3c(c2cc1OC)CCN(Cc1ccc(Cl)cc1)C3
InChIKey: VEPYYOGIARRSSX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [3H]spiperone from human cloned Dopamine receptor D3 expressed in CHO K-1 cells in vitro.
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 385.85, ALogP 4.02, HBA 5, HBD 0, PSA 51.91, QED 0.63
Compound (SMILES): COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1NS(=O)(=O)c1ccc(C(C)=O)cc1
InChIKey: BUAUHIXXHNVYEQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human cloned 5-hydroxytryptamine 2C receptor expressed in CHO-K1 cells
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 586.67, ALogP 2.73, HBA 9, HBD 3, PSA 160.21, QED 0.19
Compound (SMILES): COc1ccc2c3c(c(=O)oc2c1)CN(Cc1ccc([N+](=O)[O-])cc1)CC3
InChIKey: HHRUJJWXMZRWIG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [3H]spiperone from human cloned Dopamine receptor D3 expressed in CHO K-1 cells in vitro.
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 366.37, ALogP 3.27, HBA 6, HBD 0, PSA 85.82, QED 0.4
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)Nc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)COc1cccc2ccccc12
InChIKey: VMDJSHWGYGBHNX-SVEHJYQDSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of recombinant MCH2 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 569.61, ALogP 3.68, HBA 6, HBD 4, PSA 150.9, QED 0.2
Compound (SMILES): COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: HZZZZODVDSHQRG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human cloned 5-hydroxytryptamine 2C receptor expressed in CHO-K1 cells
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 612.63, ALogP 3.55, HBA 8, HBD 3, PSA 143.14, QED 0.2
Compound (SMILES): COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1NS(=O)(=O)c1cccc(Cl)c1
InChIKey: MXBFJEVFDKAGHE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human cloned 5-hydroxytryptamine 2C receptor expressed in CHO-K1 cells
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 579.08, ALogP 3.19, HBA 8, HBD 3, PSA 143.14, QED 0.21
Compound (SMILES): C=C1c2ccccc2C=C(N2CCN(C)CC2)c2ccccc21
InChIKey: NBFZVLQBKCNVGZ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity was evaluated by inhibition of [3H]-spiperone binding to COS cells transfected with human dopamine D-4 receptor
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 302.42, ALogP 3.81, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)NC1CCCc2ccccc21)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: JMIGYLZAZILEMQ-GRZKKUKKSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of recombinant MCH2 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 595.55, ALogP 2.49, HBA 6, HBD 4, PSA 150.9, QED 0.18
Compound (SMILES): OCCCCOc1ccc2[nH]c3nc(O)nc-3cc2c1
InChIKey: LSRUTMBDUQDNJQ-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using adenosine diphosphate (ADP) as activating agent in human platelet rich plasma (PRP)
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 273.29, ALogP 1.92, HBA 5, HBD 3, PSA 91.26, QED 0.62
Compound (SMILES): COC(=O)c1cc(OCC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)C(=O)Nc2cccc3ccccc23)C(C)C)no1
InChIKey: DZHQUOCAZBRQCK-MBSDFSHPSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of recombinant MCH2 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 568.54, ALogP 1.3, HBA 10, HBD 4, PSA 203.23, QED 0.18
Compound (SMILES): COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1NS(=O)(=O)c1ccc(C#N)cc1
InChIKey: GYCHMCNDCKTYHI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human cloned 5-hydroxytryptamine 2C receptor expressed in CHO-K1 cells
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 569.64, ALogP 2.4, HBA 9, HBD 3, PSA 166.93, QED 0.21
Compound (SMILES): COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1NS(=O)(=O)c1ccc(S(N)(=O)=O)cc1
InChIKey: SXQQCGIJAURFQM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human cloned 5-hydroxytryptamine 2C receptor expressed in CHO-K1 cells
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 623.71, ALogP 1.18, HBA 10, HBD 4, PSA 203.3, QED 0.15
Compound (SMILES): CC(C)=C1c2ccc(Cl)cc2C=C(N2CCN(C)CC2)c2ccccc21
InChIKey: QCJIDMPIJUWNKR-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity was evaluated by inhibition of [3H]-spiperone binding to COS cells transfected with human dopamine D-4 receptor
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 364.92, ALogP 5.24, HBA 2, HBD 0, PSA 6.48, QED 0.68
Compound (SMILES): CCN(C)CCc1c(-c2ccccc2F)[nH]c2ccccc12
InChIKey: QRWSJJRUANBJHT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from CHO cells expressing human Dopamine receptor D2.
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 296.39, ALogP 4.47, HBA 1, HBD 1, PSA 19.03, QED 0.74
Compound (SMILES): CC(C)=C1c2ccccc2C=C(N2CCN(C)CC2)c2ccccc21
InChIKey: NJUSHLPQKJYNMD-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity was evaluated by inhibition of [3H]-spiperone binding to COS cells transfected with human dopamine D-4 receptor
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 330.48, ALogP 4.59, HBA 2, HBD 0, PSA 6.48, QED 0.75
Compound (SMILES): C/C=C1/c2ccccc2C=C(N2CCN(C)CC2)c2ccccc21
InChIKey: DISSGPVGANAWAA-ZUWFHJRGSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity was evaluated by inhibition of [3H]-spiperone binding to COS cells transfected with human dopamine D-4 receptor
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 316.45, ALogP 4.2, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): CC1c2ccccc2C=C(N2CCN(C)CC2)c2ccccc21
InChIKey: NLYUVFZOJUSMNV-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity was evaluated by inhibition of [3H]-spiperone binding to COS cells transfected with human dopamine D-4 receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 304.44, ALogP 3.9, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CC(C)=C1c2ccccc2C=C(C2=CCN(C)CC2)c2ccccc21
InChIKey: BFTXVLUTUUBYLQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Affinity was evaluated as inhibition constant for serotonin 5-hydroxytryptamine 2A receptor
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 327.47, ALogP 5.64, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): COc1ccc(-c2ccccc2)cc1C(=O)CCCCN1CCC2(CC1)NC(=O)NC2=O
InChIKey: JEBVCVUBEGERDC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human cloned 5-hydroxytryptamine 2C receptor expressed in CHO-K1 cells
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 435.52, ALogP 3.39, HBA 5, HBD 2, PSA 87.74, QED 0.38
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)Nc1ccccc1C(F)(F)F)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: AWSNOGJUHYLCCA-YWZLYKJASA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of recombinant MCH2 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 609.45, ALogP 2.95, HBA 6, HBD 4, PSA 150.9, QED 0.17
Compound (SMILES): CCCCCCCc1ccc(NC(=O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)C(C)C)cc1
InChIKey: RQIIIOLCSXYOBO-CUNXSJBXSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of recombinant MCH2 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 639.64, ALogP 4.44, HBA 6, HBD 4, PSA 150.9, QED 0.09
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)Nc1cc(C(C)(C)C)ccc1C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: QZDOFOUKELTJRS-LVXARBLLSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of recombinant MCH2 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 653.67, ALogP 4.52, HBA 6, HBD 4, PSA 150.9, QED 0.16
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)NCCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: WTDVEFVYINBNSI-JTSKRJEESA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of recombinant MCH2 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 569.51, ALogP 1.65, HBA 6, HBD 4, PSA 150.9, QED 0.16
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)Nc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)cccc1F
InChIKey: ZHCWWOOIEILUBJ-URXFXBBRSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of recombinant MCH2 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 555.53, ALogP 2.8, HBA 6, HBD 4, PSA 150.9, QED 0.27
Compound (SMILES): CNC(=O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F)C(C)C
InChIKey: GENCGRYQOPIGLR-BONVTDFDSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of recombinant MCH2 (unknown origin) pre-incubated for 30 mins before Acetyl-Asp-Glu-Val-Asp-amino-4-methylcoumarin substrate addition measured 1 hr after substrate addition by fluorescence based assay
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 479.38, ALogP 0.04, HBA 6, HBD 4, PSA 150.9, QED 0.21
Compound (SMILES): Nc1noc(C2CN3CCC2C3)n1
InChIKey: XARSDFQMNNNPBL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Effective concentration for HMPA (human muscarinic inositol phosphate accumulation) activity measured in CHO cells expressing Muscarinic acetylcholine receptor M1
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 180.21, ALogP 0.07, HBA 5, HBD 1, PSA 68.18, QED 0.66
Compound (SMILES): C[C@H]1c2ccccc2C=C(C2=CCN(C)CC2)c2ccccc21
InChIKey: ICCKEQYPLWYEKK-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Affinity was evaluated as inhibition constant for serotonin 5-hydroxytryptamine 2A receptor
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 301.43, ALogP 4.95, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): COc1ccccc1C(=O)CCCCN1CCC2(CC1)NC(=O)NC2=O
InChIKey: WWUMBYUDWCLUIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human cloned 5-hydroxytryptamine 2C receptor expressed in CHO-K1 cells
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 359.43, ALogP 1.72, HBA 5, HBD 2, PSA 87.74, QED 0.44
Compound (SMILES): O=c1oc2cc(O)ccc2c2c1CN(Cc1ccc(Cl)cc1)CC2
InChIKey: DTSBUYTYJIUAIH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [3H]spiperone from human cloned Dopamine receptor D3 expressed in CHO K-1 cells in vitro.
Measurement: Ki = 317 nM (pChEMBL 6.5)
Descriptors: MW 341.79, ALogP 3.71, HBA 4, HBD 1, PSA 53.68, QED 0.72
Compound (SMILES): C[C@@H]1c2ccccc2C=C(C2=CCN(C)CC2)c2ccccc21
InChIKey: ICCKEQYPLWYEKK-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Affinity was evaluated as inhibition constant for serotonin 5-hydroxytryptamine 2A receptor
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 301.43, ALogP 4.95, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)Nc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: GXKHPUKGZPDYCB-YWZLYKJASA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of recombinant MCH2 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 541.45, ALogP 1.93, HBA 6, HBD 4, PSA 150.9, QED 0.19
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)NCc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: QBECUNYDIMMBJO-CPJSRVTESA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of recombinant MCH2 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 605.54, ALogP 2.76, HBA 6, HBD 4, PSA 150.9, QED 0.14
Compound (SMILES): CC[C@H]1C(=O)OC[C@@H]1Cc1cncn1C
InChIKey: QCHFTSOMWOSFHM-WCBMZHEXSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Partial agonist activity at N-terminal FLAG tagged/C-terminal NanoLuc tagged human muscarinic M1 receptor expressed in HEK293T cells using furimazine as substrate assessed as receptor activation preincubated with substrate for 1 min followed by compound addition and measured for 6 mins 27 sec by NanoBRET assay
Measurement: EC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 208.26, ALogP 1.16, HBA 4, HBD 0, PSA 44.12, QED 0.7
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)Nc1ccccc1Cl)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: CWPCXTXIKFDSTN-YWZLYKJASA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of recombinant MCH2 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 575.9, ALogP 2.58, HBA 6, HBD 4, PSA 150.9, QED 0.18
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)Nc1ccc(F)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: XDTUFIAIIBWXBZ-YWZLYKJASA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of recombinant MCH2 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 559.44, ALogP 2.07, HBA 6, HBD 4, PSA 150.9, QED 0.19
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)Nc1ccccc1F)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: DDAYCLMEFHFVCY-YWZLYKJASA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of recombinant MCH2 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 559.44, ALogP 2.07, HBA 6, HBD 4, PSA 150.9, QED 0.19
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccccc3o2)cc1OC
InChIKey: ZGHORMOOTZTQFL-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 282.3, ALogP 3.48, HBA 4, HBD 0, PSA 48.67, QED 0.74
Compound (SMILES): Cc1noc(C2CN3CCC2C3)n1
InChIKey: JRYHRRQEXVCFPV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: In vitro contraction of guinea pig myenteric plexus preparation (mediated by Muscarinic M3 receptor)
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 179.22, ALogP 0.8, HBA 4, HBD 0, PSA 42.16, QED 0.64
Compound (SMILES): O=C1Cc2c(cccc2N2CCN(Cc3ccccc3)CC2)N1
InChIKey: TUVRDSTTWFDDHW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity towards human Dopamine receptor D2 expressed in CHO cells using [3H]spiperone
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 307.4, ALogP 2.5, HBA 3, HBD 1, PSA 35.58, QED 0.95
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: FHSGULRVYLHXFO-FFNFELIASA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: In vitro inhibition of radioligand binding to human somatostatin receptor (hsst3) expressed in CHO-K1 cells.
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 806.97, ALogP 1.13, HBA 8, HBD 8, PSA 227.85, QED 0.1
Compound (SMILES): CN(C(=O)CCCCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)C1CCCCC1
InChIKey: SXAOSCAYNCSZQN-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using adenosine diphosphate (ADP) as activating agent in human platelet rich plasma (PRP)
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 410.52, ALogP 4.5, HBA 5, HBD 2, PSA 91.34, QED 0.53
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)NCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: PKQPMQYJGPSJFR-KKSFZXQISA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of recombinant MCH2 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 555.48, ALogP 1.61, HBA 6, HBD 4, PSA 150.9, QED 0.18
Compound (SMILES): Oc1cccc(N2CCN(Cc3ccccc3)CC2)c1
InChIKey: BISVFNHMXVNVMG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity towards human Dopamine receptor D2 expressed in CHO cells using [3H]spiperone
Measurement: Ki = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 268.36, ALogP 2.71, HBA 3, HBD 1, PSA 26.71, QED 0.93
Compound (SMILES): Brc1ccc(N2CCN(Cc3ccccc3)CC2)c2cc[nH]c12
InChIKey: RBUDKKJLRVBPDA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity towards human Dopamine receptor D2 expressed in CHO cells using [3H]spiperone
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 370.29, ALogP 4.25, HBA 2, HBD 1, PSA 22.27, QED 0.74
Compound (SMILES): c1ccc(CN2CCN(c3cccc4[nH]ccc34)CC2)cc1
InChIKey: JLZIBIQTDGMAFZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity towards human Dopamine receptor D2 expressed in CHO cells using [3H]spiperone
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 291.4, ALogP 3.49, HBA 2, HBD 1, PSA 22.27, QED 0.8
Compound (SMILES): CC1c2ccccc2C=C(C2=CCN(C)CC2)c2ccccc21
InChIKey: ICCKEQYPLWYEKK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Affinity was evaluated as inhibition constant for serotonin 5-hydroxytryptamine 2A receptor
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 301.43, ALogP 4.95, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): Oc1nc2c(N3CCN(Cc4ccccc4)CC3)cccc2[nH]1
InChIKey: MKJHGVZTPBBKML-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity towards human Dopamine receptor D2 expressed in CHO cells using [3H]spiperone
Measurement: Ki = 87.3 nM (pChEMBL 7.059999942779541)
Descriptors: MW 308.38, ALogP 2.59, HBA 4, HBD 2, PSA 55.39, QED 0.78
Compound (SMILES): Clc1ccc2[nH]ccc2c1N1CCN(Cc2ccccc2)CC1
InChIKey: IRFLVVGRMBDQSJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity towards human Dopamine receptor D2 expressed in CHO cells using [3H]spiperone
Measurement: Ki = 81.3 nM (pChEMBL 7.090000152587891)
Descriptors: MW 325.84, ALogP 4.14, HBA 2, HBD 1, PSA 22.27, QED 0.78
Compound (SMILES): C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(C(C)C)cc(C(C)C)c1OCCF
InChIKey: IZRBTAOACLYFOA-PVINZEOUSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibitory activity against Retinoic acid receptor RXR-alpha antagonist was determined in vitro
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 374.5, ALogP 6.27, HBA 2, HBD 1, PSA 46.53, QED 0.41
Compound (SMILES): CCC(C)(C)c1cc(/C(C)=C\C=C\C(C)=C\C(=O)O)c(OCC(F)F)c(C(C)(C)CC)c1
InChIKey: HHIXIADJLOVLQC-BVSJNERWSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity against Retinoic acid receptor gamma was determined in vitro by using [3H]ATRA as radioligand
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 448.59, ALogP 7.7, HBA 2, HBD 1, PSA 46.53, QED 0.28
Compound (SMILES): c1ccc(C(OCCCc2c[nH]cn2)(c2ccccc2)c2ccccc2)cc1
InChIKey: GMCPLFMUIIAJCH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at H3 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 368.48, ALogP 5.35, HBA 2, HBD 1, PSA 37.91, QED 0.34
Compound (SMILES): O=C(CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)N1CCCCC1
InChIKey: HCLMLIZWYIZMGK-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using adenosine diphosphate (ADP) as activating agent in human platelet rich plasma (PRP)
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 354.41, ALogP 2.94, HBA 5, HBD 2, PSA 91.34, QED 0.69
Compound (SMILES): COc1c(/C(C)=C\C=C\C(C)=C\C(=O)O)cc(C(C)C)cc1C(C)C
InChIKey: LPWCYKDBURUOIZ-HNBVHFCESA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity against Retinoic acid receptor gamma was determined in vitro by using [3H]ATRA as radioligand
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 342.48, ALogP 5.93, HBA 2, HBD 1, PSA 46.53, QED 0.49
Compound (SMILES): CCCOc1c(/C(C)=C\C=C\C(C)=C\C(=O)O)cc(C(C)C)cc1C(C)C
InChIKey: TYMBNWYPCYSZOZ-RSMBVSHGSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity against Retinoic acid receptor gamma was determined in vitro by using [3H]ATRA as radioligand
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 370.53, ALogP 6.71, HBA 2, HBD 1, PSA 46.53, QED 0.39
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)Nc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)c1c(Cl)cccc1Cl
InChIKey: PTQPGYBOZKMKKV-OFVILXPXSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of recombinant MCH2 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 616.45, ALogP 3.61, HBA 7, HBD 4, PSA 167.97, QED 0.19
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2ncccc2C(=O)NC(C)(C)C)CC1
InChIKey: YPJUOFYBENZLLE-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonistic activity against rat aorta for affinity estimates representative of the Alpha-1D adrenergic receptor
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 425.58, ALogP 3.24, HBA 6, HBD 2, PSA 69.73, QED 0.63
Compound (SMILES): O=C(CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: NBZFTGRXERNYTE-LGCQQFNGSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using adenosine diphosphate (ADP) as activating agent in human platelet rich plasma (PRP)
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 420.51, ALogP 4.01, HBA 5, HBD 3, PSA 100.13, QED 0.52
Compound (SMILES): CN(C(=O)CCCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)C1CCCCC1
InChIKey: SXYHWKAYVMJAQP-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using adenosine diphosphate (ADP) as activating agent in human platelet rich plasma (PRP)
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 396.49, ALogP 4.11, HBA 5, HBD 2, PSA 91.34, QED 0.59
Compound (SMILES): COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1NS(=O)(=O)c1ccc(C(C)C)cc1
InChIKey: WQBRLHICBUGYPB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human cloned 5-hydroxytryptamine 2C receptor expressed in CHO-K1 cells
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 586.71, ALogP 3.66, HBA 8, HBD 3, PSA 143.14, QED 0.19
Compound (SMILES): COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: GLBXGURUAAGNJO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human cloned 5-hydroxytryptamine 2C receptor expressed in CHO-K1 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 562.62, ALogP 2.67, HBA 8, HBD 3, PSA 143.14, QED 0.22
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2ccncc2C(=O)N(C)C)CC1
InChIKey: QOMKHUXPIGUJJZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: In vitro for the displacement of [3H]prazosin binding to bovine Alpha-1A adrenergic receptor
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 397.52, ALogP 2.42, HBA 6, HBD 1, PSA 60.94, QED 0.69
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2nc(C)cc(C)c2C(N)=O)CC1
InChIKey: CDERFWONVHXZLJ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: In vitro for the displacement of [3H]prazosin binding to bovine Alpha-1A adrenergic receptor
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 397.52, ALogP 2.43, HBA 6, HBD 2, PSA 83.72, QED 0.67
Compound (SMILES): CCC1(c2ccccc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: NDEBJOYSLDGPCZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 mutant Reverse transcriptase containing the single amino acid substitution L100I
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 303.36, ALogP 4.36, HBA 3, HBD 0, PSA 31.23, QED 0.7
Compound (SMILES): CN(C(=O)CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)C1CCCCC1
InChIKey: RBJPQMVNZAIYKC-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using adenosine diphosphate (ADP) as activating agent in human platelet rich plasma (PRP)
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 382.46, ALogP 3.72, HBA 5, HBD 2, PSA 91.34, QED 0.63
Compound (SMILES): NC(=O)CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1
InChIKey: LXXRNEFBLRBVGS-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using adenosine diphosphate (ADP) as activating agent in human platelet rich plasma (PRP)
Measurement: EC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 286.29, ALogP 1.41, HBA 5, HBD 3, PSA 114.12, QED 0.61
Compound (SMILES): CCN(C)CCc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: GRZHXPBQXHUQHO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from CHO cells expressing human Dopamine receptor D2.
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 278.4, ALogP 4.33, HBA 1, HBD 1, PSA 19.03, QED 0.74
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC[C@@H](NC[C@@H](N)CS)C(C)C)C(=O)O
InChIKey: QISLMXIYRQCLIR-FUMNGEBKSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Compound was evaluated for concentration that caused 50% inhibition of yeast Farnesyltransferase (expressed as a GST fusion protein in Escherichia coli)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 470.71, ALogP 1.38, HBA 7, HBD 6, PSA 116.48, QED 0.2
Compound (SMILES): Cn1c(O)nc2nc3ccc(OCCCC(=O)NC4CCCCC4)cc3cc21
InChIKey: IEJDYNFNHADWGH-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using adenosine diphosphate (ADP) as activating agent in human platelet rich plasma (PRP)
Measurement: EC50 = 7840 nM (pChEMBL 5.110000133514404)
Descriptors: MW 382.46, ALogP 3.44, HBA 6, HBD 2, PSA 89.27, QED 0.64
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)Nc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: QERRYNKMJLOQEN-CYFREDJKSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of recombinant MCH2 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 591.51, ALogP 3.08, HBA 6, HBD 4, PSA 150.9, QED 0.15
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)Nc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)cc(F)cc1F
InChIKey: RZTNFNUQIOVICT-URXFXBBRSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of recombinant MCH2 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 573.52, ALogP 2.94, HBA 6, HBD 4, PSA 150.9, QED 0.26
Compound (SMILES): CN(C)C(=O)c1cccnc1NCCCN1CCN(c2ccccc2-c2ccccc2)CC1
InChIKey: GUKVULLJWDLSGZ-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19328
Assay: The compound's binding affinity against Alpha-2B adrenergic receptor from rat kidney homogenate in the presence of phentolamine
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 443.6, ALogP 4.07, HBA 5, HBD 1, PSA 51.71, QED 0.53
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)Nc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)COP(C)(=O)c1ccccc1
InChIKey: ULCFZQSGHFDDRB-KZEYCJPUSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of recombinant MCH2 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 581.56, ALogP 2.7, HBA 7, HBD 4, PSA 167.97, QED 0.19
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)Nc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)COc1ccnc(C(F)(F)F)n1
InChIKey: ACJYSQZZDDSVHX-AVRDEDQJSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of recombinant MCH2 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 589.53, ALogP 2.34, HBA 8, HBD 4, PSA 176.68, QED 0.24
Compound (SMILES): COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1NS(=O)(=O)c1ccc(NC(C)=O)cc1
InChIKey: XQYGHSTWFDBREK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human cloned 5-hydroxytryptamine 2C receptor expressed in CHO-K1 cells
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 601.68, ALogP 2.49, HBA 9, HBD 4, PSA 172.24, QED 0.16
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: KJKPUONOAGOHEL-LVXARBLLSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of recombinant MCH2 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 631.58, ALogP 3.2, HBA 6, HBD 4, PSA 150.9, QED 0.13
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N2CCOCC2)CCCCNC(=O)OCCC[C@@H]1C(=O)NO
InChIKey: DONMTDNLNMLOIC-OTWHNJEPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 527.62, ALogP -0.08, HBA 8, HBD 5, PSA 175.4, QED 0.24
Compound (SMILES): CC1=C(C(=O)O)C(c2ccc3c(c2)OCO3)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(C)N1
InChIKey: GUTLHNWEBBMLCC-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity determined by displacement of [3H]rauwolscine from alpha-2A adrenergic receptor
Measurement: Ki = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 593.72, ALogP 5.32, HBA 6, HBD 3, PSA 100.13, QED 0.29
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(I)cc1)O2
InChIKey: GWGUPRNQVJIAAS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter (5-HT) in monkey caudate-putamen.
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 372.2, ALogP 3.12, HBA 3, HBD 0, PSA 35.53, QED 0.59
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCCCN2CCN(c3ccccc3)CC2)n(C)c1=O
InChIKey: MHMIJKZAFZPTOO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Ability to bind to central serotonin 5-hydroxytryptamine 2A receptor in vitro in cortex of the rat brain using [3H]ketanserin radioligand
Measurement: Ki = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 451.58, ALogP 1.25, HBA 9, HBD 0, PSA 71.54, QED 0.53
Compound (SMILES): CC(/C=C/C=C(\C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1)=C\C(=O)O
InChIKey: JMPZTWDLOGTBPM-OUQSKUGOSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activation in CV-1 cells expressing Retinoic acid receptor RAR beta
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 340.51, ALogP 6.27, HBA 1, HBD 1, PSA 37.3, QED 0.52
Compound (SMILES): O=C(O)CCc1c(/C=C2\C(=O)Nc3ccc(Br)cc32)[nH]c2c1CCCC2
InChIKey: OICXIBPVOXVRBW-GDNBJRDFSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Evaluated for inhibitory activity towards p60 c-Src tyrosine kinase
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 415.29, ALogP 4.17, HBA 2, HBD 3, PSA 82.19, QED 0.66
Compound (SMILES): COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1O
InChIKey: AIONOLUJZLIMTK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 302.28, ALogP 2.52, HBA 6, HBD 3, PSA 96.22, QED 0.79
Compound (SMILES): NC(CCc1ccccc1)P(=O)(O)CC(Cc1ccccc1)C(=O)O
InChIKey: QELOIXSGJMIHBZ-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Binding affinity towards aminopeptidase N (APN) from pig kidney
Measurement: Ki = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 361.38, ALogP 3.12, HBA 3, HBD 3, PSA 100.62, QED 0.6
Compound (SMILES): O=C(O)CCc1c(/C=C2\C(=O)Nc3ccccc32)[nH]c2c1CCCC2
InChIKey: NPNOMACTPXEJJY-PTNGSMBKSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Evaluated for inhibitory activity towards p60 c-Src tyrosine kinase
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 336.39, ALogP 3.4, HBA 2, HBD 3, PSA 82.19, QED 0.75
Compound (SMILES): CC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc2c(c1)OCO2
InChIKey: FOGMNVRCPAJQDZ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity determined by displacement of [3H]rauwolscine from alpha-2A adrenergic receptor
Measurement: Ki = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 591.75, ALogP 5.83, HBA 6, HBD 2, PSA 79.9, QED 0.31
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)N(C)CCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: AHCOOGMIZVMEKD-PKUSAGTQSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity determined by displacement of [3H]rauwolscine from alpha-2A adrenergic receptor
Measurement: Ki = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 622.77, ALogP 6.77, HBA 7, HBD 1, PSA 108.51, QED 0.15
Compound (SMILES): CC(C)CC(N)P(=O)(O)O
InChIKey: HGCAUCAWEADMPM-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N
Measurement: Ki = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 167.14, ALogP 0.49, HBA 2, HBD 3, PSA 83.55, QED 0.53
Compound (SMILES): C[C@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc1ccc(O)c(O)c1
InChIKey: HCZKYJDFEPMADG-TXEJJXNPSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 302.37, ALogP 3.57, HBA 4, HBD 4, PSA 80.92, QED 0.64
Compound (SMILES): O=C(O)[C@@H](c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCC1
InChIKey: ZEYYDOLCHFETHQ-JOCHJYFZSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 361.44, ALogP 5.17, HBA 3, HBD 1, PSA 59.42, QED 0.66