lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1C(=O)CCCCN1CCC2(CC1)NC(=O)NC2=O
InChIKey: WWUMBYUDWCLUIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-5-5HT from human cloned 5-hydroxytryptamine 2B 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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from human cloned Dopamine receptor D2 expressed in CHO K-1 cells in vitro.
Measurement: Ki = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 341.79, ALogP 3.71, HBA 4, HBD 1, PSA 53.68, QED 0.72
Compound (SMILES): COc1ccc(Oc2ccccc2)cc1C(=O)CCCCN1CCC2(CC1)NC(=O)NC2=O
InChIKey: YIWWUAJBMCCROV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Compound was evaluated for displacement of [3H]mesulergine from cloned rat 5-hydroxytryptamine 2C receptor in transfected CHO-K1 cells.
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 451.52, ALogP 3.51, HBA 6, HBD 2, PSA 96.97, QED 0.34
Compound (SMILES): COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1Cl
InChIKey: WYMURAMTXAUWGF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Compound was evaluated for displacement of [3H]mesulergine from cloned rat 5-hydroxytryptamine 2C receptor in transfected CHO-K1 cells.
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 423.9, ALogP 2.38, HBA 6, HBD 2, PSA 96.97, QED 0.38
Compound (SMILES): C[C@@H]1c2ccccc2C=C(C2=CCN(C)CC2)c2ccccc21
InChIKey: ICCKEQYPLWYEKK-MRXNPFEDSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity was evaluated as inhibition constant for dopamine D-4 receptor
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
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-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant CPP32 (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 = 389 nM (pChEMBL 6.409999847412109)
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-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant CPP32 (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 = 103 nM (pChEMBL 6.989999771118164)
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: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
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-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant CPP32 (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 = 122 nM (pChEMBL 6.909999847412109)
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-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant CPP32 (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 = 758 nM (pChEMBL 6.119999885559082)
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-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant CPP32 (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 = 2270 nM (pChEMBL 5.639999866485596)
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: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: In vitro negative chronotropic effect on electrically driven guinea pig atria(mediated by Muscarinic M2 receptor)
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
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), Rattus norvegicus
UniProt: P61169
Assay: Affinity of compound for the Dopamine receptor D2 in rat striatal membranes was determined for low antagonist state in rat striatal membranes using [3H]spiperone
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: In vitro inhibition of radioligand binding to human somatostatin receptor (hsst2) expressed in CHO-K1 cells.
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 806.97, ALogP 1.13, HBA 8, HBD 8, PSA 227.85, QED 0.1
Compound (SMILES): CN(C(=O)CCCOc1ccc2nc3c(cc2c1)nc(O)n3C)C1CCCCC1
InChIKey: FQYLSTKWQMFOBG-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 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 396.49, ALogP 3.78, HBA 6, HBD 1, PSA 80.48, QED 0.64
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 rabbit platelet rich plasma (PRP)
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
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-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant CPP32 (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 = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 555.48, ALogP 1.61, HBA 6, HBD 4, PSA 150.9, QED 0.18
Compound (SMILES): CCC1(c2ccccc2)Sc2ccccc2-n2cccc2C1=O
InChIKey: RRYRKNNNMOVSRI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 319.43, ALogP 5.07, HBA 3, HBD 0, PSA 22, QED 0.66
Compound (SMILES): Oc1cccc(N2CCN(Cc3ccccc3)CC2)c1
InChIKey: BISVFNHMXVNVMG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity of compound for the Dopamine receptor D2 in rat striatal membranes was determined for low antagonist state in rat striatal membranes using [3H]spiperone
Measurement: Ki = 95.1 nM (pChEMBL 7.019999980926514)
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), Rattus norvegicus
UniProt: P61169
Assay: Affinity of compound for the Dopamine receptor D2 in rat striatal membranes was determined for low antagonist state in rat striatal membranes using [3H]spiperone
Measurement: Ki = 12.2 nM (pChEMBL 7.909999847412109)
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), Rattus norvegicus
UniProt: P61169
Assay: Affinity of compound for the Dopamine receptor D2 in rat striatal membranes was determined for low antagonist state in rat striatal membranes using [3H]spiperone
Measurement: Ki = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 291.4, ALogP 3.49, HBA 2, HBD 1, PSA 22.27, QED 0.8
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2ccncc2C(=O)N(C(C)C)C(C)C)CC1
InChIKey: BELTUXGFDTXHSK-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 453.63, ALogP 3.97, HBA 6, HBD 1, PSA 60.94, QED 0.55
Compound (SMILES): CC1c2ccccc2C=C(C2=CCN(C)CC2)c2ccccc21
InChIKey: ICCKEQYPLWYEKK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity was evaluated as inhibition constant for dopamine D-4 receptor
Measurement: Ki = 320 nM (pChEMBL 6.5)
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), Rattus norvegicus
UniProt: P61169
Assay: Affinity of compound for the Dopamine receptor D2 in rat striatal membranes was determined for low antagonist state in rat striatal membranes using [3H]spiperone
Measurement: Ki = 45.8 nM (pChEMBL 7.340000152587891)
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), Rattus norvegicus
UniProt: P61169
Assay: Affinity of compound for the D2 receptors in rat striatal membranes was determined for low antagonist state in rat striatal membranes using [3H]spiperone
Measurement: Ki = 42.3 nM (pChEMBL 7.369999885559082)
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: Inhibition of Retinoic acid receptor RXR-alpha agonist activity in vitro
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
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 RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibitory activity against Retinoic acid receptor RXR-alpha antagonist was determined in vitro
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
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 H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human H4 receptor expressed in CHO cells co-expressing Galphai2 assessed as inhibition of imetit-induced GTPgamma[35S] binding after 30 mins by microbeta scintillation counting method
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 368.48, ALogP 5.35, HBA 2, HBD 1, PSA 37.91, QED 0.34
Compound (SMILES): COc1ccc(N2CCN(CCCNc3ncccc3C(=O)N(C)C)CC2)c(OC)c1
InChIKey: IPRRGOQYCLEODJ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 427.55, ALogP 2.42, HBA 7, HBD 1, PSA 70.17, QED 0.62
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 rabbit platelet rich plasma (PRP)
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 354.41, ALogP 2.94, HBA 5, HBD 2, PSA 91.34, QED 0.69
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2ncc(O)cc2C(=O)N(C)C)CC1
InChIKey: RZFDQPASOAFAKR-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 413.52, ALogP 2.12, HBA 7, HBD 2, PSA 81.17, QED 0.64
Compound (SMILES): CN(C)C(=O)c1cccnc1NCCCN1CCN(c2ccccc2C(F)(F)F)CC1
InChIKey: FAEPBXVYMFXGCS-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 435.49, ALogP 3.43, HBA 5, HBD 1, PSA 51.71, QED 0.68
Compound (SMILES): CC(C)c1ccccc1N1CCN(CCCNc2ncccc2C(=O)N(C)C)CC1
InChIKey: YTHHMIXZTYAFQZ-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 409.58, ALogP 3.53, HBA 5, HBD 1, PSA 51.71, QED 0.68
Compound (SMILES): COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1NS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: POGQLWFFAXIAJJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Compound was evaluated for displacement of [3H]mesulergine from cloned rat 5-hydroxytryptamine 2C receptor in transfected CHO-K1 cells.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 612.63, ALogP 3.55, HBA 8, HBD 3, PSA 143.14, QED 0.2
Compound (SMILES): CN(C)C(=O)c1cccnc1NCCCN1CCN(c2ccccc2C2CC2)CC1
InChIKey: GZNDCIYNTSNYLJ-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 407.56, ALogP 3.29, HBA 5, HBD 1, PSA 51.71, QED 0.68
Compound (SMILES): CC(C(=O)O)c1ccc(Cc2ccc(Cl)cc2)c2ccc(Cl)cc12
InChIKey: OCFXETOYQVQPIZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: In vitro inhibitory concentration against rat prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.25, ALogP 5.93, HBA 1, HBD 1, PSA 37.3, QED 0.63
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 RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of Retinoic acid receptor RXR-alpha agonist activity in vitro
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
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 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 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-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant CPP32 (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 = 14 nM (pChEMBL 7.849999904632568)
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-1A adrenergic receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02824
Assay: Antagonistic activity against alpha 1A/1L receptor was assessed in a rabbit bladder neck functional assay
Measurement: Kd = 1.259 nM (pChEMBL 8.899999618530273)
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 rabbit platelet rich plasma (PRP)
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 420.51, ALogP 4.01, HBA 5, HBD 3, PSA 100.13, QED 0.52
Compound (SMILES): COc1cc(O)ccc1N1CCN(CCCNc2ncccc2C(=O)N(C)C)CC1
InChIKey: CYLRLGCCLYSRGB-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 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 413.52, ALogP 2.12, HBA 7, HBD 2, PSA 81.17, QED 0.64
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 rabbit platelet rich plasma (PRP)
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 396.49, ALogP 4.11, HBA 5, HBD 2, PSA 91.34, QED 0.59
Compound (SMILES): CN(C)C(=O)c1cccnc1NCCCN1CCN(c2ccccc2Cc2ccccc2)CC1
InChIKey: XDVGOGLXTJWEQW-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 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 457.62, ALogP 4, HBA 5, HBD 1, PSA 51.71, QED 0.49
Compound (SMILES): CCCc1ccccc1N1CCN(CCCNc2ncccc2C(=O)N(C)C)CC1
InChIKey: RVLXUVMFCDZMQX-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 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 409.58, ALogP 3.36, HBA 5, HBD 1, PSA 51.71, QED 0.64
Compound (SMILES): CSc1ccc2c(Cc3ccc(Cl)cc3)ccc(C(C)C(=O)O)c2c1
InChIKey: BNUPVYGGLHTBCE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: In vitro inhibitory concentration against rat prostaglandin G/H synthase 1
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 370.9, ALogP 5.99, HBA 2, HBD 1, PSA 37.3, QED 0.56
Compound (SMILES): CCc1ccc2c(Cc3ccc(Cl)cc3)ccc(C(C)C(=O)O)c2c1
InChIKey: JYYLWANQIKFDGF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: In vitro inhibitory concentration against rat prostaglandin G/H synthase 1
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 352.86, ALogP 5.83, HBA 1, HBD 1, PSA 37.3, QED 0.63
Compound (SMILES): CNC(=O)c1cccnc1NCCCN1CCN(c2ccccc2OC)CC1
InChIKey: PFJJZNGLZDAEIU-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 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 383.5, ALogP 2.07, HBA 6, HBD 2, PSA 69.73, QED 0.68
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-5-5HT from human cloned 5-hydroxytryptamine 2B receptor expressed in CHO-K1 cells
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-5-5HT from human cloned 5-hydroxytryptamine 2B receptor expressed in CHO-K1 cells
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 562.62, ALogP 2.67, HBA 8, HBD 3, PSA 143.14, QED 0.22
Compound (SMILES): COc1cc(F)ccc1N1CCN(CCCNc2ncccc2C(=O)N(C)C)CC1
InChIKey: ONPBIKNDHFIIGZ-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 415.51, ALogP 2.56, HBA 6, HBD 1, PSA 60.94, QED 0.67
Compound (SMILES): O=C(CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)NC1CCCCCC1
InChIKey: QTNSXEDSNVXNDG-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 382.46, ALogP 3.77, HBA 5, HBD 3, PSA 100.13, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2ccncc2C(=O)N(C)C)CC1
InChIKey: QOMKHUXPIGUJJZ-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 = 50.12 nM (pChEMBL 7.300000190734863)
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-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 = 39.81 nM (pChEMBL 7.400000095367432)
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 wild type reverse transcriptase (RT)
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 303.36, ALogP 4.36, HBA 3, HBD 0, PSA 31.23, QED 0.7
Compound (SMILES): CN(C(=O)CCCOc1ccc2nc3nc(O)n(C)c3cc2c1)C1CCCCC1
InChIKey: ICAYDZWGWKWMMB-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 rabbit platelet rich plasma (PRP)
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 396.49, ALogP 3.78, HBA 6, HBD 1, PSA 80.48, QED 0.64
Compound (SMILES): CC1(C)C(c2ccc(S(C)(=O)=O)cc2)=C(c2ccccc2)C1O
InChIKey: ANLQSLCMDUDROE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of PGE-2 production in arachidonic acid-stimulated CHO cells expressing human Prostaglandin G/H synthase 1
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 328.43, ALogP 3.4, HBA 3, HBD 1, PSA 54.37, QED 0.94
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 rabbit platelet rich plasma (PRP)
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 382.46, ALogP 3.72, HBA 5, HBD 2, PSA 91.34, QED 0.63
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2ncc(C#N)cc2C(=O)N(C)C)CC1
InChIKey: KVWRYFZHOACXMA-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 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 422.53, ALogP 2.29, HBA 7, HBD 1, PSA 84.73, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2ncccc2C(=O)C(C)(C)C)CC1
InChIKey: UFUNEVAWLBZGJJ-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 410.56, ALogP 3.94, HBA 6, HBD 1, PSA 57.7, QED 0.53
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2ncccc2C(=O)C2CC2)CC1
InChIKey: BYWWVLBZSFTMPL-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 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 394.52, ALogP 3.31, HBA 6, HBD 1, PSA 57.7, QED 0.52
Compound (SMILES): CNC(=O)CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1
InChIKey: VAWHEDDALHIZQT-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 = 71600 nM (pChEMBL 4.139999866485596)
Descriptors: MW 300.32, ALogP 1.67, HBA 5, HBD 3, PSA 100.13, QED 0.62
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 rabbit platelet rich plasma (PRP)
Measurement: EC50 = 6040 nM (pChEMBL 5.21999979019165)
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: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [H]-mesulergine from CHO cells expressing human 5-hydroxytryptamine 2C receptor.
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
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 synthetase (SINGLE PROTEIN), Bos taurus
UniProt: Q6IE76
Assay: Compound was evaluated for concentration that caused 50% inhibition of bovine Farnesyltransferase
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
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 rabbit platelet rich plasma (PRP)
Measurement: EC50 = 180 nM (pChEMBL 6.75)
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-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant CPP32 (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 = 46 nM (pChEMBL 7.340000152587891)
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-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant CPP32 (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 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 573.52, ALogP 2.94, HBA 6, HBD 4, PSA 150.9, QED 0.26
Compound (SMILES): CN(C(=O)CCCCOc1ccc2nc3nc(O)n(C)c3cc2c1)C1CCCCC1
InChIKey: SFVRSCDYQRBUBX-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 rabbit platelet rich plasma (PRP)
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 410.52, ALogP 4.17, HBA 6, HBD 1, PSA 80.48, QED 0.59
Compound (SMILES): CC1(C)C(c2ccc(S(C)(=O)=O)cc2)=C(c2ccccc2)/C1=N/O
InChIKey: BWPQTVZCMXKOKH-ZZEZOPTASA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of PGE-2 production in arachidonic acid-stimulated CHO cells expressing human Prostaglandin G/H synthase 1
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 341.43, ALogP 3.87, HBA 4, HBD 1, PSA 66.73, QED 0.68
Compound (SMILES): CN(C)C(=O)c1cccnc1NCCCN1CCN(c2ccccc2OCC(F)(F)F)CC1
InChIKey: CSOCCMKODQKNLN-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 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 465.52, ALogP 3.35, HBA 6, HBD 1, PSA 60.94, QED 0.57
Compound (SMILES): CN(C)C(=O)c1cccnc1NCCCN1CCN(c2ccccc2OC(F)(F)F)CC1
InChIKey: YJFIAQMOQRSFTJ-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 = 100 nM (pChEMBL 7)
Descriptors: MW 451.49, ALogP 3.31, HBA 6, HBD 1, PSA 60.94, QED 0.62
Compound (SMILES): CN(C)C(=O)c1cccnc1NCCCN1CCN(c2ccccc2-c2ncco2)CC1
InChIKey: ARTVCNLFVFBTNS-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 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 434.54, ALogP 3.06, HBA 7, HBD 1, PSA 77.74, QED 0.55
Compound (SMILES): CN(C)C(=O)c1cccnc1NCCCN1CCN(c2ccccc2-c2ccccc2)CC1
InChIKey: GUKVULLJWDLSGZ-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 = 63.1 nM (pChEMBL 7.199999809265137)
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-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant CPP32 (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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 581.56, ALogP 2.7, HBA 7, HBD 4, PSA 167.97, QED 0.19
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)C23CCCC3)cc1
InChIKey: VWIZNMROODLCAH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of PGE-2 production in arachidonic acid-stimulated CHO cells expressing human Prostaglandin G/H synthase 1
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 352.46, ALogP 4.14, HBA 3, HBD 0, PSA 51.21, QED 0.83
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-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant CPP32 (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 = 64 nM (pChEMBL 7.190000057220459)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-5-5HT from human cloned 5-hydroxytryptamine 2B receptor expressed in CHO-K1 cells
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
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-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant CPP32 (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 = 882 nM (pChEMBL 6.050000190734863)
Descriptors: MW 631.58, ALogP 3.2, HBA 6, HBD 4, PSA 150.9, QED 0.13
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)OC(C)C)C(C)(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1
InChIKey: HEHQEUAXWHUFLC-UMSHAWLYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Antiviral activity against human rhinovirus-14 (HRV-14) 3C protease using enzyme assay
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 584.76, ALogP 3.89, HBA 6, HBD 3, PSA 133.91, QED 0.34
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human MMP-1.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
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-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity determined by displacement of [3H]prazosin from alpha-1D adrenergic receptor
Measurement: Ki = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 593.72, ALogP 5.32, HBA 6, HBD 3, PSA 100.13, QED 0.29
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)OC(C)C)C(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1
InChIKey: QUWLLYOWZSKAPX-WXIYOMGPSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Antiviral activity against human rhinovirus-14 (HRV-14) 3C protease using enzyme assay
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 570.73, ALogP 3.5, HBA 6, HBD 3, PSA 133.91, QED 0.33
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(I)cc1)O2
InChIKey: GWGUPRNQVJIAAS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter (DAT) in monkey caudate-putamen.
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
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 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Ability to bind to central serotonin 5-hydroxytryptamine 1A receptor in vitro in hippocampus of the rat brain using [3H]8-OH-DPAT radioligand
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
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: Inhibition of [3H]ATRA binding to Retinoic acid receptor RAR beta
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 340.51, ALogP 6.27, HBA 1, HBD 1, PSA 37.3, QED 0.52
Compound (SMILES): C[C@H](Cc1cc(O)c(O)cc1Cl)[C@@H](C)Cc1cc(O)c(O)cc1Cl
InChIKey: VSUNJYSTLUFMFV-AOOOYVTPSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibitory activity against soybean 1-lipoxygenase (SLO)
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 371.26, ALogP 4.87, HBA 4, HBD 4, PSA 80.92, QED 0.57
Compound (SMILES): COc1ccc(C[C@@H](C)[C@@H](C)Cc2ccc(O)c(O)c2)cc1OC
InChIKey: ICZUIJGVBIFLAX-UONOGXRCSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibitory activity against soybean 1-lipoxygenase (SLO)
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 330.42, ALogP 4.17, HBA 4, HBD 2, PSA 58.92, QED 0.75
Compound (SMILES): COc1cc(C[C@@H](C)[C@@H](C)Cc2ccc(O)c(O)c2)ccc1O
InChIKey: QKHJBWUGXMKHAK-QWHCGFSZSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibitory activity against soybean 1-lipoxygenase (SLO)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 316.4, ALogP 3.87, HBA 4, HBD 3, PSA 69.92, QED 0.71
Compound (SMILES): C[C@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc1ccc2c(c1)OC(C)(C)O2
InChIKey: OKICUVFALUVGOB-KGLIPLIRSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibitory activity against soybean 1-lipoxygenase (SLO)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 342.44, ALogP 4.66, HBA 4, HBD 2, PSA 58.92, QED 0.78
Compound (SMILES): O=C(O)CCc1c(/C=C2\C(=O)Nc3ccc(Br)cc32)[nH]c2c1CCCC2
InChIKey: OICXIBPVOXVRBW-GDNBJRDFSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Evaluated for inhibitory activity towards tyrosine kinase PDGF-Rbeta
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 415.29, ALogP 4.17, HBA 2, HBD 3, PSA 82.19, QED 0.66
Compound (SMILES): CCc1cc(O)c(O)cc1C[C@@H](C)[C@@H](C)Cc1cc(O)c(O)cc1CC
InChIKey: GLCPHXZBSQFVLX-OKILXGFUSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibitory activity against soybean 1-lipoxygenase (SLO)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 358.48, ALogP 4.69, HBA 4, HBD 4, PSA 80.92, QED 0.54
Compound (SMILES): COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1O
InChIKey: AIONOLUJZLIMTK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 302.28, ALogP 2.52, HBA 6, HBD 3, PSA 96.22, QED 0.79
Compound (SMILES): CC(C)CC(CP(=O)(O)C(N)CC(C)C)C(=O)O
InChIKey: GUROYFQDMNQKKP-UHFFFAOYSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28838
Assay: Binding affinity for cytosolic leucine aminopeptidase (LAP) from porcine kidney
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 279.32, ALogP 2.33, HBA 3, HBD 3, PSA 100.62, QED 0.59
Compound (SMILES): NC(CCc1ccccc1)P(=O)(O)CC(Cc1ccccc1)C(=O)O
InChIKey: QELOIXSGJMIHBZ-UHFFFAOYSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28838
Assay: Binding affinity for cytosolic leucine aminopeptidase (LAP) from porcine kidney
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
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: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Evaluated for inhibitory activity towards tyrosine kinase PDGF-Rbeta
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
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-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity determined by displacement of [3H]prazosin from alpha-1D adrenergic receptor
Measurement: Ki = 457.09 nM (pChEMBL 6.340000152587891)
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-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity determined by displacement of [3H]prazosin from alpha-1D adrenergic receptor
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
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), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney aminopeptidase N using Leu-AMC as substrate
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
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: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
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 5-LOX in human whole blood assessed as inhibition of LTB4 formation preincubated for 10 mins followed by calcium ionophore A23187 addition and measured after 30 min by RIA/RP--HPLC analysis
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 361.44, ALogP 5.17, HBA 3, HBD 1, PSA 59.42, QED 0.66
Compound (SMILES): NC(CCc1ccccc1)P(=O)(O)CC(Cc1ccc(O)cc1)C(=O)O
InChIKey: STVSJGZHUJJREA-UHFFFAOYSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q07075
Assay: Inhibition of APA (unknown origin)
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 377.38, ALogP 2.82, HBA 4, HBD 4, PSA 120.85, QED 0.5
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)NC(=O)/C2=C\c1[nH]c2c(c1CCC(=O)O)CCCC2
InChIKey: JROBWQZZQGDCLF-QNGOZBTKSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Evaluated for inhibitory activity towards tyrosine kinase PDGF-Rbeta
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 442.52, ALogP 5.08, HBA 3, HBD 3, PSA 91.42, QED 0.46
Compound (SMILES): COc1ccc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]c3c(c2CCC(=O)O)CCCC3)cc1
InChIKey: IEDHIXOGGAHSLI-JCMHNJIXSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Evaluated for inhibitory activity towards tyrosine kinase PDGF-Rbeta
Measurement: IC50 = 5430 nM (pChEMBL 5.260000228881836)
Descriptors: MW 442.52, ALogP 5.08, HBA 3, HBD 3, PSA 91.42, QED 0.46
Compound (SMILES): COc1cccc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]c3c(c2CCC(=O)O)CCCC3)c1
InChIKey: FUXHNAHZJZOIIP-JCMHNJIXSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Evaluated for inhibitory activity towards tyrosine kinase PDGF-Rbeta
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 442.52, ALogP 5.08, HBA 3, HBD 3, PSA 91.42, QED 0.46
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NN4CCCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: JDCGTCRTLUOWTP-IDTAVKCVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at Adenosine A1 receptor in rat brain membranes by [3H](R)-PIA displacement.
Measurement: Ki = 3.55 nM (pChEMBL 8.449999809265137)
Descriptors: MW 384.82, ALogP -0.1, HBA 10, HBD 4, PSA 128.79, QED 0.53
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCO[C@H](CNCc1ccccc1)CCn1cc2c2ccccc21
InChIKey: RIXHNSFDUIBDSB-QHCPKHFHSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 2
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 530.63, ALogP 4.74, HBA 6, HBD 2, PSA 77.29, QED 0.33
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)CC2)C1c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: XETGFITVYCWVGB-KDJFERLWSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity determined by displacement of [3H]prazosin from alpha-1D adrenergic receptor
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 567.09, ALogP 5.88, HBA 7, HBD 2, PSA 117.3, QED 0.17
Compound (SMILES): CC(C)(C)Sc1c(CC(C)(C)C(=O)[O-])n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12.[Na+]
InChIKey: YPURUCMVRRNPHJ-UHFFFAOYSA-M
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20291
Assay: Inhibition of FLAP in rat whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production preincubated for 15 mins by ELISA
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 587.19, ALogP 9.01, HBA 5, HBD 1, PSA 64.35, QED 0.17
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCC(=O)O)C(N)=O
InChIKey: XHTPNLWJKHXMSN-UBLLTGQXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity for human Melanocortin-4 receptor (hMC4R)
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 872, ALogP -1.12, HBA 10, HBD 12, PSA 360.78, QED 0.02