lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN(CCC)[C@H]1CCc2ccc3[nH]cc(C(C)=O)c3c2C1
InChIKey: VMXHWDJFMZJHSQ-INIZCTEOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity against dopamine receptor D2 using [3H]raclopride as radioligand in CHO cells (sc)
Measurement: Ki = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 312.46, ALogP 4.35, HBA 2, HBD 1, PSA 36.1, QED 0.81
Compound (SMILES): CC/C(C)=C1\Oc2ccc(F)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: WLEYQRHXERCYNY-XKZIYDEJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity against human Androgen receptor
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 349.45, ALogP 6.63, HBA 2, HBD 1, PSA 21.26, QED 0.62
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/C1CCCCC1)Oc1ccc(F)cc1-3
InChIKey: JSEOKPFLGWDHHR-QRVIBDJDSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to human progesterone receptor
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 389.51, ALogP 7.41, HBA 2, HBD 1, PSA 21.26, QED 0.55
Compound (SMILES): CCCN(CCC)[C@H]1CCc2ccc3[nH]ccc3c2C1
InChIKey: GKDJCOLVXBCNNK-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1A receptor expressed in CHO cells, by using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 270.42, ALogP 4.15, HBA 1, HBD 1, PSA 19.03, QED 0.86
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2ccc3[nH]ccc3c2C1
InChIKey: GKDJCOLVXBCNNK-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor beta expressed in CHO-K1 cells, using [3H]5-HT as the radioligand.
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 270.42, ALogP 4.15, HBA 1, HBD 1, PSA 19.03, QED 0.86
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/C#N)Oc1ccc(F)cc1-3
InChIKey: WZHDIERNMYGFAD-LSCVHKIXSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to human progesterone receptor
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 332.38, ALogP 5.36, HBA 3, HBD 1, PSA 45.05, QED 0.66
Compound (SMILES): CCOC(=O)COC1CCN(C(=O)[C@H](C)NC(=O)c2ccc(/C(N)=N/O)cc2)CC1
InChIKey: WBNUCLPUOSXSNJ-ZDUSSCGKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of citreated human (h-PRP) platelet aggregation induced by 5 uM TRAP6
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 420.47, ALogP 0.47, HBA 7, HBD 3, PSA 143.55, QED 0.18
Compound (SMILES): Oc1[nH]c(Nc2ccc(Br)c(Br)c2)nc2ncnc1-2
InChIKey: RXTCNVZMISLRJJ-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human alphaherpesvirus 1
UniProt: Q9QNF7
Assay: Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simplex virus type 1
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 385.02, ALogP 3.28, HBA 5, HBD 3, PSA 86.72, QED 0.63
Compound (SMILES): CN(C)[C@H]1CCc2ccc3[nH]ccc3c2C1
InChIKey: HENBLLXAHPTGHX-NSHDSACASA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding activity against 5-hydroxytryptamine 1A receptor from homogenized rat brain, using [3H]8-OH-DPAT as the radioligand.
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 214.31, ALogP 2.59, HBA 1, HBD 1, PSA 19.03, QED 0.77
Compound (SMILES): CC(C)=C/C=C1\Oc2ccc(F)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: VRWXHHASXOUVMH-FBHDLOMBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity against Androgen receptor; not active
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 361.46, ALogP 6.8, HBA 2, HBD 1, PSA 21.26, QED 0.6
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1C)Oc1ccccc1-3
InChIKey: YXKBVHXOKVRRKO-IWIPYMOSSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 379.5, ALogP 7.16, HBA 2, HBD 1, PSA 21.26, QED 0.48
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3n(Cc4c(F)cccc4F)cc(C(=O)OCC)c(=O)n3c2CN(C)Cc2ccccc2)cc1
InChIKey: YCJOYRXLFOTOAW-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]triptorelin from human GnRHR expressed in CHO cells
Measurement: Ki = 4.786 nM (pChEMBL 8.319999694824219)
Descriptors: MW 628.68, ALogP 5.44, HBA 8, HBD 2, PSA 109.97, QED 0.19
Compound (SMILES): CC(=O)N[C@H](C(=O)NO)[C@H]1CCN(c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1=O
InChIKey: CHRGPXOYOHYPAP-GGAORHGYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of Matrix metalloprotease-9
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 462.51, ALogP 2.49, HBA 6, HBD 3, PSA 120.86, QED 0.37
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)[C@](C)(CO)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: YQDDALASDIGIHO-KJMNMTOCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibitory activity against forskolin-stimulated cAMP production in chinese hamster ovary cells expressing Opioid receptor delta 1
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 599.69, ALogP -0.41, HBA 8, HBD 8, PSA 220.18, QED 0.13
Compound (SMILES): Cc1cc(COc2ccc(N3CC[C@H]([C@@H](C(=O)NO)N(C)C)C3=O)cc2)c2ccccc2n1
InChIKey: LKSPKYMQSGHZEA-GGAORHGYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of Matrix metalloprotease-9
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 448.52, ALogP 2.91, HBA 6, HBD 2, PSA 95, QED 0.43
Compound (SMILES): CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O
InChIKey: VHVPQPYKVGDNFY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human cytochrome P450 3A4
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 705.65, ALogP 5.58, HBA 12, HBD 0, PSA 104.7, QED 0.17
Compound (SMILES): COCc1cccc(C[C@H](O)/C=C/[C@@H]2[C@@H](CCSCCCC(=O)O)[C@H](F)C[C@H]2O)c1
InChIKey: IZHJCSHFOPUFEW-WJLXUBJISA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Affinity for mouse Prostanoid EP4 receptor expressed in CHO cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 440.58, ALogP 3.62, HBA 5, HBD 3, PSA 86.99, QED 0.32
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCSCCCC(=O)O
InChIKey: IXCUJFRBJKGYEX-KIQRJQQFSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Affinity for mouse Prostanoid EP4 receptor expressed in CHO cells
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 372.53, ALogP 3.04, HBA 5, HBD 3, PSA 94.83, QED 0.34
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCSCC(=O)O
InChIKey: HZBQZRYBXKBYMJ-OMNKJVMTSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Affinity for mouse Prostanoid EP4 receptor expressed in CHO cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 372.53, ALogP 3.04, HBA 5, HBD 3, PSA 94.83, QED 0.34
Compound (SMILES): COCc1cccc(C[C@H](O)/C=C/[C@@H]2[C@@H](C/C=C/CCCC(=O)O)[C@H](F)C[C@H]2O)c1
InChIKey: IGRHMJRVBYYCFZ-NGTZFMKBSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Affinity for mouse Prostanoid EP4 receptor expressed in CHO cells
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 420.52, ALogP 3.83, HBA 4, HBD 3, PSA 86.99, QED 0.35
Compound (SMILES): COCc1cccc(C[C@H](O)/C=C/[C@@H]2[C@@H](C/C=C/CCCC(=O)O)[C@H](Cl)C[C@H]2O)c1
InChIKey: XJDMSHQBMRWTHV-NGTZFMKBSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Affinity for mouse Prostanoid EP4 receptor expressed in CHO cells
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 436.98, ALogP 4.1, HBA 4, HBD 3, PSA 86.99, QED 0.26
Compound (SMILES): COCc1cccc(C[C@H](O)/C=C/[C@@H]2[C@@H](CCCCCCC(=O)O)[C@H](Cl)C[C@H]2O)c1
InChIKey: MUXRJLRPFWRNBH-BFFDIYQRSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Affinity for mouse Prostanoid EP4 receptor expressed in CHO cells
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 438.99, ALogP 4.32, HBA 4, HBD 3, PSA 86.99, QED 0.24
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@](C)(CO)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: YQDDALASDIGIHO-NULUGNBJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibitory activity against forskolin-stimulated cAMP production in chinese hamster ovary cells expressing Opioid receptor delta 1
Measurement: IC50 = 0.071 nM (pChEMBL 10.149999618530273)
Descriptors: MW 599.69, ALogP -0.41, HBA 8, HBD 8, PSA 220.18, QED 0.13
Compound (SMILES): CCCC[C@H](C)C[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1SCCCCCC(=O)O
InChIKey: PLVZHSOTHXAZMF-OLKWKJITSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Evaluated for its competitive binding affinity towards mouse Prostanoid EP4 receptor in CHO cells expressing prostanoid receptor
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 400.58, ALogP 3.82, HBA 5, HBD 3, PSA 94.83, QED 0.3
Compound (SMILES): COc1ccc(OC)c(CN(C(C)=O)c2cc(F)ccc2Oc2ccccc2)c1
InChIKey: DCRZYADKQRHHSF-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: In vitro displacement of [11C]DAA1106 from PBR (peripheral benzodiazepine receptor) of rat brain
Measurement: IC50 = 1.62 nM (pChEMBL 8.789999961853027)
Descriptors: MW 395.43, ALogP 5.19, HBA 4, HBD 0, PSA 48, QED 0.55
Compound (SMILES): Cn1c(N2CCNCC2)nc2ccccc21
InChIKey: XBTIVKKHGCXLGP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro by displacement of [3H]raclopride from Dopamine receptor D2 on rat striatal membrane
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 216.29, ALogP 0.98, HBA 4, HBD 1, PSA 33.09, QED 0.77
Compound (SMILES): COc1ccccc1CNCCCCCCNCCCCCCNCCCCCCNCc1ccccc1OC
InChIKey: BNMMMFMJYKFYRQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonistic potency against Muscarinic acetylcholine receptor M3 (10 uM)
Measurement: Kd = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 554.86, ALogP 6.44, HBA 6, HBD 4, PSA 66.58, QED 0.1
Compound (SMILES): Cc1cc(-n2cccc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIKey: UADMBZFZZOBWBB-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Screened in AP1 cells expressing human NHE-1 for sodium hydrogen exchange activity
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 320.37, ALogP 0.6, HBA 4, HBD 2, PSA 120.54, QED 0.63
Compound (SMILES): Cc1cc(COc2ccc(N3CC[C@H]([C@H](O)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: FTQUTXYBANDKFP-CTNGQTDRSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of Matrix metalloprotease-9
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 421.45, ALogP 2.34, HBA 6, HBD 3, PSA 111.99, QED 0.42
Compound (SMILES): CC1(C)CC2(CC(C)(C)c3c(Br)c(O)c(O)c(Br)c32)c2c(Br)c(O)c(O)c(Br)c21
InChIKey: SCVDYKNGBCEKLQ-UHFFFAOYSA-N
Target: Topoiomerase 1B (SINGLE PROTEIN), Molluscum contagiosum virus subtype 1
UniProt: Q98254
Assay: DNA cleavage and religation activity as inhibition of type 1B topoisomerase of molluscum contagiosum virus (MCV)
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 656, ALogP 7.21, HBA 4, HBD 4, PSA 80.92, QED 0.23
Compound (SMILES): Cc1cc(COc2ccc(N3CC[C@H]([C@@H](C)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: DHZSRYYUAYXLLX-OXQOHEQNSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of Matrix metalloprotease-9
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 419.48, ALogP 3.62, HBA 5, HBD 2, PSA 91.76, QED 0.47
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCSCCC(=O)O
InChIKey: GEGZUKCXRBOEAP-MAEOAUKBSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Affinity for mouse Prostanoid EP4 receptor expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 372.53, ALogP 3.04, HBA 5, HBD 3, PSA 94.83, QED 0.34
Compound (SMILES): CCC[C@@H](C(=O)NO)[C@H]1CCN(c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1=O
InChIKey: FYOBGEVGGRZAKF-DHIUTWEWSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of Matrix metalloprotease-9
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 447.54, ALogP 4.4, HBA 5, HBD 2, PSA 91.76, QED 0.39
Compound (SMILES): C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: PURDMSRYPDDRFJ-BUHCESQUSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Compound was tested for inhibitory activity against ACAT from rabbit intestine
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 487.77, ALogP 10.35, HBA 1, HBD 1, PSA 29.1, QED 0.17
Compound (SMILES): c1ccc(-c2nc(CN3CCN(c4ccccc4)CC3)co2)cc1
InChIKey: YJLMHUBBYHISAU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro displacement of [3H]spiperone from the cloned human dopamine receptor D3 stably expressed in CHO cells
Measurement: Ki = 3950 nM (pChEMBL 5.400000095367432)
Descriptors: MW 319.41, ALogP 3.66, HBA 4, HBD 0, PSA 32.51, QED 0.73
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C(c2ccc(-c3ccccc3)cc2)SC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: DNYYJQPHMWSUJW-GAUDMLSGSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 698.76, ALogP -1.35, HBA 9, HBD 10, PSA 282, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C(c2ccccc2)SC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: XSBCDEUAXRNIMC-TVISWJTBSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 622.66, ALogP -3.02, HBA 9, HBD 10, PSA 282, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: CWEDQTIHVNMFPX-SKIZQQFTSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 634.63, ALogP -5.51, HBA 10, HBD 11, PSA 342.36, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C1c2ccccc2CCc2ccccc21)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: HRAQSWKGRRUBDJ-FFEQYNEASA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity measured in CHO cells stably transfected with the human endothelin B receptor
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 950.15, ALogP 4.27, HBA 8, HBD 9, PSA 264.99, QED 0.05
Compound (SMILES): COCc1cccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2CCSCCCC(=O)O)c1
InChIKey: ORSJUPRAHPZYRL-XHTUOEPPSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity at human EP4 receptor expressed in HEK293T/17 cells assessed as increase in GalphaS-mediated CREB activation measured after 6 to 24 hrs by SEAP reporter gene-based chemiluminescence assay
Measurement: EC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 436.57, ALogP 2.85, HBA 6, HBD 3, PSA 104.06, QED 0.32
Compound (SMILES): CN1C(=S)C(C(=O)Nc2ccccc2)c2ccccc21
InChIKey: PMQPQXPWWRMDGF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGF receptor autophosphorylation in mouse fibroblasts
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 282.37, ALogP 3.19, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(N)=O
InChIKey: SFIHQZFZMWZOJV-HZJYTTRNSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibitory activity against human Acyl coenzyme A:cholesterol acyltransferase 2
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 279.47, ALogP 5.29, HBA 1, HBD 1, PSA 43.09, QED 0.34
Compound (SMILES): c1ccc(-c2nc(CN3CCN(c4ccccc4)CC3)cs2)cc1
InChIKey: YXAYUWVURAQPQH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro displacement of [3H]spiperone from the cloned human dopamine receptor D3 stably expressed in CHO cells
Measurement: Ki = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 335.48, ALogP 4.13, HBA 4, HBD 0, PSA 19.37, QED 0.71
Compound (SMILES): Cc1cc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2CCSCCCC(=O)O)ccc1O
InChIKey: KZNUTTVPLNHFID-ZVAONMGWSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Affinity for mouse Prostanoid EP4 receptor expressed in CHO cells
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 422.54, ALogP 2.71, HBA 6, HBD 4, PSA 115.06, QED 0.32
Compound (SMILES): c1ccc(CN2CCN(Cc3coc(-c4ccccc4)n3)CC2)cc1
InChIKey: ZXKDQKMGPBQZPF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro displacement of [3H]spiperone from the cloned human dopamine receptor D3 stably expressed in CHO cells
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 333.44, ALogP 3.66, HBA 4, HBD 0, PSA 32.51, QED 0.71
Compound (SMILES): c1ccc(CN2CCN(Cc3csc(-c4ccccc4)n3)CC2)cc1
InChIKey: SUBIJFYEXXITCD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro displacement of [3H]spiperone from the cloned human dopamine receptor D3 stably expressed in CHO cells
Measurement: Ki = 5250 nM (pChEMBL 5.28000020980835)
Descriptors: MW 349.5, ALogP 4.13, HBA 4, HBD 0, PSA 19.37, QED 0.69
Compound (SMILES): NC(=O)C[C@@H]1NC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: WVKRQRRDBUVAHI-DWIZJWFLSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 619.61, ALogP -6.71, HBA 10, HBD 10, PSA 350.65, QED 0.05
Compound (SMILES): c1ccc(CN2CCC(NCc3coc(-c4ccccc4)n3)CC2)cc1
InChIKey: NCKGSESQGZBZQN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro displacement of [3H]spiperone from the cloned human dopamine receptor D3 stably expressed in CHO cells
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 347.46, ALogP 4.1, HBA 4, HBD 1, PSA 41.3, QED 0.73
Compound (SMILES): Nc1nc(SCc2ccccc2[N+](=O)[O-])c2[nH]cnc2n1
InChIKey: ZOPQOYFSTHMWDX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 302.32, ALogP 2.14, HBA 7, HBD 2, PSA 123.62, QED 0.33
Compound (SMILES): COc1cccc(-c2cccc(CN3CCN(c4ncccn4)CC3)c2)c1
InChIKey: SBXMILAGIXPXOK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-HT1A receptor in rat hippocampus by [3H]8-OH-DPAT displacement.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 360.46, ALogP 3.47, HBA 5, HBD 0, PSA 41.49, QED 0.7
Compound (SMILES): COc1ccc(Br)cc1-c1nc(CNC2CCN(Cc3ccccc3)CC2)cs1
InChIKey: PGWQCIREQLHHHR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro displacement of [3H]spiperone from the cloned human dopamine receptor D3 stably expressed in CHO cells
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 472.45, ALogP 5.34, HBA 5, HBD 1, PSA 37.39, QED 0.5
Compound (SMILES): c1cnc(N2CCN(Cc3cccc(-c4ccsc4)c3)CC2)nc1
InChIKey: RRLCBKCJYXFQHA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to cloned human Dopamine receptor D4 expressed in CHO cells using [3H]spiperone
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 336.46, ALogP 3.53, HBA 5, HBD 0, PSA 32.26, QED 0.73
Compound (SMILES): COc1ccccc1-c1cccc(CN2CCN(c3ncccn3)CC2)c1
InChIKey: ZTGUCZSPLRNTRO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-HT1A receptor in rat hippocampus by [3H]8-OH-DPAT displacement.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 360.46, ALogP 3.47, HBA 5, HBD 0, PSA 41.49, QED 0.7
Compound (SMILES): Clc1cc2nc(N3CCNCC3)n(Cc3ccccc3)c2cc1Cl
InChIKey: XFUOIMWLAPSVGQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro by displacement of [3H]raclopride from Dopamine receptor D2 on rat striatal membrane
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 361.28, ALogP 3.8, HBA 4, HBD 1, PSA 33.09, QED 0.77
Compound (SMILES): Cc1cc2nc(N3CCNCC3)n(Cc3ccccc3)c2cc1C
InChIKey: HBJFQCBYCFIBOI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro by displacement of [3H]raclopride from Dopamine receptor D2 on rat striatal membrane
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 320.44, ALogP 3.11, HBA 4, HBD 1, PSA 33.09, QED 0.8
Compound (SMILES): COc1cccc2nc(N3CCNCC3)n(Cc3ccccc3)c12
InChIKey: OEYYBTWYWCTDKU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro by displacement of [3H]raclopride from Dopamine receptor D2 on rat striatal membrane
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 322.41, ALogP 2.5, HBA 5, HBD 1, PSA 42.32, QED 0.8
Compound (SMILES): COc1ccc(Br)cc1-c1nc(CNC[C@@H]2CCN(Cc3ccccc3)C2)cs1
InChIKey: FYSSSSIVDTYBFD-SFHVURJKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro displacement of [3H]spiperone from the cloned human dopamine receptor D3 stably expressed in CHO cells
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 472.45, ALogP 5.19, HBA 5, HBD 1, PSA 37.39, QED 0.49
Compound (SMILES): CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1.[Cl-]
InChIKey: ZXJXZNDDNMQXFV-UHFFFAOYSA-M
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 372.54, ALogP 4.46, HBA 2, HBD 0, PSA 9.49, QED 0.73
Compound (SMILES): COc1ccc(Br)cc1-c1nc(CN[C@@H]2CCN(Cc3ccccc3)C2)co1
InChIKey: NPLOIWFMUHLKNW-GOSISDBHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro displacement of [3H]spiperone from the cloned human dopamine receptor D3 stably expressed in CHO cells
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 442.36, ALogP 4.48, HBA 5, HBD 1, PSA 50.53, QED 0.59
Compound (SMILES): c1ccc(CN2CCC(NCc3csc(-c4ccccc4)n3)CC2)cc1
InChIKey: LDOTVWGSWWUMAW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro displacement of [3H]spiperone from the cloned human dopamine receptor D3 stably expressed in CHO cells
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 363.53, ALogP 4.56, HBA 4, HBD 1, PSA 28.16, QED 0.7
Compound (SMILES): CC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)OCc1ccccc1
InChIKey: YYESFYZVWDKKFF-OLMMMNRUSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity was measured against Cathepsin S
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 403.44, ALogP 0.98, HBA 6, HBD 3, PSA 122.83, QED 0.48
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C(c2cccc3ccccc23)SC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: RUZPDEXRJNESMI-RBIKLVAFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 672.72, ALogP -1.86, HBA 9, HBD 10, PSA 282, QED 0.08
Compound (SMILES): COc1ccc(Br)cc1-c1nc(CNCC[C@@H]2CCN(Cc3ccccc3)C2)co1
InChIKey: PUTIADDALKYHRM-LJQANCHMSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro displacement of [3H]spiperone from the cloned human dopamine receptor D3 stably expressed in CHO cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 470.41, ALogP 5.11, HBA 5, HBD 1, PSA 50.53, QED 0.44
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: HBIADZKHMCJYMA-SLIJORJISA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 652.69, ALogP -4.13, HBA 9, HBD 10, PSA 305.06, QED 0.05
Compound (SMILES): CC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)C1(NC(=O)OCc2ccccc2)CCCCC1
InChIKey: DZHKQXPPMAFVCH-WBVHZDCISA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity was measured against Cathepsin S
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 403.44, ALogP 1.12, HBA 6, HBD 3, PSA 122.83, QED 0.48
Compound (SMILES): COc1ccc2nc(N3CCNCC3)n(Cc3ccccc3)c2c1
InChIKey: FWYSFXFCGNZNMX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro by displacement of [3H]raclopride from Dopamine receptor D2 on rat striatal membrane
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 322.41, ALogP 2.5, HBA 5, HBD 1, PSA 42.32, QED 0.8
Compound (SMILES): Cn1c(SSc2c(C(=O)Nc3ccccc3)c3cccnc3n2C)c(C(=O)Nc2ccccc2)c2cccnc21
InChIKey: HCTZFBVISJHBHE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGF receptor autophosphorylation in mouse fibroblasts
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 564.7, ALogP 6.76, HBA 8, HBD 2, PSA 93.84, QED 0.21
Compound (SMILES): COc1ccc(Br)cc1-c1nc(CN(C)C[C@@H]2CCN(Cc3ccccc3)C2)co1
InChIKey: LJXKPIFQYYNLTO-IBGZPJMESA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro displacement of [3H]spiperone from the cloned human dopamine receptor D3 stably expressed in CHO cells
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 470.41, ALogP 5.07, HBA 5, HBD 0, PSA 41.74, QED 0.46
Compound (SMILES): COc1ccc(Br)cc1-c1nc(CNC[C@@H]2CCN(Cc3ccccc3)C2)c[nH]1
InChIKey: XWPFAYFZWMVJSL-SFHVURJKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro displacement of [3H]spiperone from the cloned human dopamine receptor D3 stably expressed in CHO cells
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 455.4, ALogP 4.46, HBA 4, HBD 2, PSA 53.18, QED 0.53
Compound (SMILES): CC(C)[C@@H]1NC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: GPYDNKNVGLPQHE-BETHWKPISA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 604.64, ALogP -4.93, HBA 9, HBD 9, PSA 307.56, QED 0.05
Compound (SMILES): NCCCC[C@@H]1NC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: LTIDGEKEJCQKNB-WQSJQMPZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 633.68, ALogP -5.45, HBA 10, HBD 10, PSA 333.58, QED 0.04
Compound (SMILES): c1ccc(CN2CC[C@@H](CNCc3csc(-c4ccccc4)n3)C2)cc1
InChIKey: UIRIJSKPTMDRCG-IBGZPJMESA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro displacement of [3H]spiperone from the cloned human dopamine receptor D3 stably expressed in CHO cells
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 363.53, ALogP 4.42, HBA 4, HBD 1, PSA 28.16, QED 0.67
Compound (SMILES): Oc1ccc2c(c1)nc(N1CCNCC1)n2Cc1ccccc1
InChIKey: GBIHCCAAGLOCEZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro by displacement of [3H]raclopride from Dopamine receptor D2 on rat striatal membrane
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 308.38, ALogP 2.2, HBA 5, HBD 2, PSA 53.32, QED 0.78
Compound (SMILES): COc1ccc(Br)cc1-c1nc(CN2CCN(Cc3ccccc3)CC2)cs1
InChIKey: LDQRJOZTSIXFDZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro displacement of [3H]spiperone from the cloned human dopamine receptor D3 stably expressed in CHO cells
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 458.43, ALogP 4.9, HBA 5, HBD 0, PSA 28.6, QED 0.53
Compound (SMILES): Oc1ccc(Br)cc1-c1nc(CN2CCN(c3ccccc3)CC2)co1
InChIKey: RXGOETNYBNUSSO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro displacement of [3H]spiperone from the cloned human dopamine receptor D3 stably expressed in CHO cells
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 414.3, ALogP 4.13, HBA 5, HBD 1, PSA 52.74, QED 0.7
Compound (SMILES): CC1(C)CC2(CC(C)(C)c3c(Br)c(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])c(Br)c32)c2c(Br)c(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])c(Br)c21.[K+].[K+].[K+].[K+]
InChIKey: BXKVOOSFZDZSNE-UHFFFAOYSA-J
Target: Topoiomerase 1B (SINGLE PROTEIN), Molluscum contagiosum virus subtype 1
UniProt: Q98254
Assay: DNA cleavage and religation activity as inhibition of type 1B topoisomerase of molluscum contagiosum virus (MCV)
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 976.26, ALogP 5.11, HBA 12, HBD 4, PSA 254.4, QED 0.25
Compound (SMILES): COc1ccc(Br)cc1-c1nc(CN2CCN(Cc3ccccc3)CC2)co1
InChIKey: LFIRWQIMSRISSM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro displacement of [3H]spiperone from the cloned human dopamine receptor D3 stably expressed in CHO cells
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 442.36, ALogP 4.43, HBA 5, HBD 0, PSA 41.74, QED 0.57
Compound (SMILES): COc1ccc(Br)cc1-c1nc(CN2CCN(c3ccccc3)CC2)cs1
InChIKey: IOPFZPQJWJQACY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro displacement of [3H]spiperone from the cloned human dopamine receptor D3 stably expressed in CHO cells
Measurement: Ki = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 444.4, ALogP 4.9, HBA 5, HBD 0, PSA 28.6, QED 0.56
Compound (SMILES): COc1ccc(Br)cc1-c1nc(CN2CCN(c3ccccc3)CC2)co1
InChIKey: TYIIYIRHCHVCLI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro displacement of [3H]spiperone from the cloned human dopamine receptor D3 stably expressed in CHO cells
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 428.33, ALogP 4.43, HBA 5, HBD 0, PSA 41.74, QED 0.6
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: DMXRDQJVBMEHPP-OBHJWUNDSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 668.69, ALogP -4.43, HBA 10, HBD 11, PSA 325.29, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: DMXRDQJVBMEHPP-OREKCURGSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 668.69, ALogP -4.43, HBA 10, HBD 11, PSA 325.29, QED 0.05
Compound (SMILES): C[C@@H]1NC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: UXLACDKTWCDPEZ-BJMMVJROSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 576.59, ALogP -5.56, HBA 9, HBD 9, PSA 307.56, QED 0.06
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)OCC)CC2)cc1
InChIKey: RLVMZEQCHVFJEJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards rats Histamine type 3 (H3) receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 390.52, ALogP 3.99, HBA 5, HBD 0, PSA 59.08, QED 0.42
Compound (SMILES): C[C@@H](N)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: KPXVCGPCRXEDLT-OAHLLOKOSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards Histamine H2 receptor from human membranes
Measurement: Ki = 70794.58 nM (pChEMBL 4.150000095367432)
Descriptors: MW 359.47, ALogP 1.54, HBA 5, HBD 1, PSA 75.87, QED 0.56
Compound (SMILES): O=c1c(C(c2ccc(C(c3c(O)oc4ccccc4c3=O)c3c(O)oc4ccccc4c3=O)cc2)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12
InChIKey: GSKXJQZBERQLFV-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibitory activity against topoisomerase I.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 746.68, ALogP 7.3, HBA 12, HBD 4, PSA 201.76, QED 0.13
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O
InChIKey: RGNVSYKVCGAEHK-GUBZILKMSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human integrin alpha2b beta3 receptor by fibrinogen competitive binding assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 490.47, ALogP -5.67, HBA 9, HBD 11, PSA 299.15, QED 0.05
Compound (SMILES): c1ccc(CN2CCC3(CCc4ccccc43)CC2)cc1
InChIKey: GSXJSGMDWKPVBY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 277.41, ALogP 4.17, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): Clc1ccc(C2=CCCC3CCC2N3)cn1
InChIKey: TVSNVPGPFGAKPT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity at rat brain Nicotinic acetylcholine receptor alpha7
Measurement: Ki = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 234.73, ALogP 3.03, HBA 2, HBD 1, PSA 24.92, QED 0.76
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: UEVAHGMTRWGMTB-JBXUNAHCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from kappa-type opioid receptor in guniea pig brain membranes incubated for 2 hrs
Measurement: Ki = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 611.75, ALogP -1.37, HBA 8, HBD 9, PSA 267.06, QED 0.05
Compound (SMILES): C1=C(c2cccnc2)C2CCN1CC2
InChIKey: PCNGVLCVMWZSOR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from rat alpha7 nAChR
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 186.26, ALogP 2.15, HBA 2, HBD 0, PSA 16.13, QED 0.67
Compound (SMILES): CCCCCCNc1nc(O)c2[nH]cnc2n1
InChIKey: GKSZXMSYBGLUJH-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simplex virus type 2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 235.29, ALogP 2.05, HBA 5, HBD 3, PSA 86.72, QED 0.67
Compound (SMILES): CCCCNc1nc(O)c2[nH]cnc2n1
InChIKey: OZPCMYKOSKILNC-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibitory activity against Xanthine Oxidase
Measurement: Ki = 17700 nM (pChEMBL 4.75)
Descriptors: MW 207.24, ALogP 1.27, HBA 5, HBD 3, PSA 86.72, QED 0.66
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)O
InChIKey: VGFHUYLCQHZNFZ-DYKIIFRCSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory constant against hepatitis C virus NS3 protease
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 796.83, ALogP -3.25, HBA 13, HBD 12, PSA 361.1, QED 0.04
Compound (SMILES): COc1c(-c2nc(CNC[C@@H]3CCN(Cc4ccccc4)C3)co2)cc(Br)c2ccccc12
InChIKey: DRRIHRQXXFYPBU-FQEVSTJZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro displacement of [3H]spiperone from the cloned human dopamine receptor D3 stably expressed in CHO cells
Measurement: Ki = 5850 nM (pChEMBL 5.230000019073486)
Descriptors: MW 506.44, ALogP 5.88, HBA 5, HBD 1, PSA 50.53, QED 0.32
Compound (SMILES): COc1ccc(Br)cc1-c1nc(CNC[C@@H]2CCN(Cc3ccccc3)C2)co1
InChIKey: HKAWCIGAEVMZGN-SFHVURJKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro displacement of [3H]spiperone from the cloned human dopamine receptor D3 stably expressed in CHO cells
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 456.38, ALogP 4.72, HBA 5, HBD 1, PSA 50.53, QED 0.53
Compound (SMILES): COC(=O)C1CC2CCCC1N2
InChIKey: UQNMBYYNYGZWBK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of binding of [3H]quinuclidinyl benzilate to muscarinic receptors in membranes of CHO cells transfected with Muscarinic acetylcholine receptor M4
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 169.22, ALogP 0.69, HBA 3, HBD 1, PSA 38.33, QED 0.59
Compound (SMILES): CCOC(=O)CCNC(=O)N[C@H]1CCN(c2ccc(C(=N)N)cc2)C1=O
InChIKey: VJDOPFARMOLELX-ZDUSSCGKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human gel filtered platelet aggregation induced by ADP
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 361.4, ALogP 0.33, HBA 5, HBD 4, PSA 137.61, QED 0.31
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(I)cc2)cc1N1CCN(C)CC1
InChIKey: BDHMSYNBSBZCAF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5-HT6 receptor expressed in human HeLa cells assessed as inhibition of 5-HT-induced cAMP accumulation pretreated for 10 mins before 5-HT addition measured after 30 mins
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 487.36, ALogP 2.85, HBA 5, HBD 1, PSA 61.88, QED 0.66
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]1c1ccccc1
InChIKey: AVXGCGYACIYZAR-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2 at 0.02 nM
Measurement: Ki = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 273.76, ALogP 3.62, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CCCCCCCCCCCCC/C(S)=N/c1c(C(C)C)cccc1C(C)C
InChIKey: ZNAMSRLUCLZWRT-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Compound was tested for inhibitory activity against ACAT from rabbit intestine
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 403.72, ALogP 9.59, HBA 1, HBD 1, PSA 12.36, QED 0.13
Compound (SMILES): O=C(O)CNC(=O)[C@H](CS)Cc1ccccc1
InChIKey: LJJKNPQAGWVLDQ-JTQLQIEISA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Binding affinity of compound against rat kidney neutral endopeptidase (NEP) was determined
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 253.32, ALogP 0.98, HBA 3, HBD 3, PSA 66.4, QED 0.66
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C(c2ccc3ccccc3c2)SC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: CUNMRDASFORTJM-RBIKLVAFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 672.72, ALogP -1.86, HBA 9, HBD 10, PSA 282, QED 0.08
Compound (SMILES): O=C1C(O)=C(C(C2=C(O)C(=O)c3ccccc3C2=O)c2ccc(C(C3=C(O)C(=O)c4ccccc4C3=O)C3=C(O)C(=O)c4ccccc4C3=O)cc2)C(=O)c2ccccc21
InChIKey: ZSKMTNCMTAEAHJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease.
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 794.72, ALogP 7.42, HBA 12, HBD 4, PSA 217.48, QED 0.13
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)O)C(c1ccccc1)c1ccccc1
InChIKey: UJAUCRPOZPWCGV-XJJOYFJPSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepacivirus C
UniProt: C1KIQ2
Assay: Inhibition of HCV NS3 protease
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 913.02, ALogP 0.94, HBA 11, HBD 11, PSA 323.8, QED 0.06
Compound (SMILES): COc1ccc(Br)cc1-c1nc(CNC2CCN(Cc3ccccc3)CC2)co1
InChIKey: MLHOXJCQVSTIML-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro displacement of [3H]spiperone from the cloned human dopamine receptor D3 stably expressed in CHO cells
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 456.38, ALogP 4.87, HBA 5, HBD 1, PSA 50.53, QED 0.55
Compound (SMILES): CC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: BPWLNYHXMVOMFP-DAYGRLMNSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity was measured against Cathepsin S
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 391.42, ALogP 0.83, HBA 6, HBD 3, PSA 122.83, QED 0.45
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: ARNGIGOPGOEJCH-KKUMJFAQSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of vitronectin binding to human alphaVbeta5 integrin after 1 hr by ELISA
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 493.52, ALogP -2.54, HBA 7, HBD 9, PSA 249.82, QED 0.07
Compound (SMILES): NC[C@@H](CC(=O)O)c1ccc(Cl)cc1
InChIKey: KPYSYYIEGFHWSV-MRVPVSSYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88871
Assay: Displacement of [3H]GABA from Gamma-aminobutyric acid type B receptor
Measurement: IC50 > 140 nM (pChEMBL 6.854000091552734)
Descriptors: MW 213.66, ALogP 1.86, HBA 2, HBD 2, PSA 63.32, QED 0.8
Compound (SMILES): CCCN1CCc2cc(Cl)c(O)cc2[C@@H]1c1ccccc1
InChIKey: UCVFZVSEYSSSHP-SFHVURJKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding potency of compound for Dopamine receptor D2 by displacement of [3H]spiperone
Measurement: Ki = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 301.82, ALogP 4.4, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): Oc1cc2c(cc1Cl)CCN[C@H]2c1ccccc1
InChIKey: VXQGSKLYCJFAKI-HNNXBMFYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2 at 0.02 nM
Measurement: Ki = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 259.74, ALogP 3.28, HBA 2, HBD 2, PSA 32.26, QED 0.82
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@@H]1c1ccccc1
InChIKey: AVXGCGYACIYZAR-INIZCTEOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding potency of compound for Dopamine receptor D2 by displacement of [3H]spiperone
Measurement: Ki = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 273.76, ALogP 3.62, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): Oc1[nH]c(Nc2ccc3ccccc3c2)nc2ncnc1-2
InChIKey: YUGNFZWBAPYCBO-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simplex virus type 2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 277.29, ALogP 2.91, HBA 5, HBD 3, PSA 86.72, QED 0.52
Compound (SMILES): O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1
InChIKey: FSVJFNAIGNNGKK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 312.41, ALogP 2.53, HBA 2, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): CC(=O)OC1CC2CCCC1N2
InChIKey: HHXDJDWQQPSWHW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Inhibition of binding of [3H]quinuclidinyl benzilate to Muscarinic acetylcholine receptor M1 in rat cerebral cortical membranes at 100 uM concentration
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 169.22, ALogP 0.83, HBA 3, HBD 1, PSA 38.33, QED 0.59
Compound (SMILES): CC(=O)OC1CC2CCCC1N2C
InChIKey: SEGNDTHRZAYKPQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Inhibition of binding of [3H]oxotremorine M to Muscarinic acetylcholine receptor M1 in rat cerebral cortical membranes
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 183.25, ALogP 1.17, HBA 3, HBD 0, PSA 29.54, QED 0.57