lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CC(c1cccc(Br)c1)C1(O)CCCCC1
InChIKey: GGTQWEXXJQVGJS-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) into rat brain synaptosomes
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 326.28, ALogP 3.79, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CN(C)CC(c1cccc(Cl)c1)C1(O)CCCCC1
InChIKey: ZUFCXVFSSJFSOT-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human norepinephrine transporter expressed in MDCK-Net6 cells
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 281.83, ALogP 3.68, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): COc1cccc(C(CN(C)C)C2(O)CCCCC2)c1
InChIKey: XLJMMCKWKGQCNY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human norepinephrine transporter expressed in MDCK-Net6 cells
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 277.41, ALogP 3.04, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): COc1ccc(C(CN(C)C)C2(O)CCCCCC2)cc1
InChIKey: CHTCQPFHXXAFSG-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) into rat brain synaptosomes
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 291.44, ALogP 3.43, HBA 3, HBD 1, PSA 32.7, QED 0.84
Compound (SMILES): CCCCOc1nsnc1C1=CCCN(C)C1
InChIKey: MHWUWCDFTFBXNV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine (Pz) from rat hippocampus muscarinic acetylcholine receptor M1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 253.37, ALogP 2.44, HBA 5, HBD 0, PSA 38.25, QED 0.76
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(=O)NC(C)(C)C
InChIKey: ZILOOGIOHVCEKS-HZFUHODCSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Effective concentration necessary to inhibit 50% HIV-induced cell death.
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 604.75, ALogP 2.76, HBA 6, HBD 5, PSA 166.75, QED 0.2
Compound (SMILES): CCCCCOc1nsnc1C1=CCCN(C)C1
InChIKey: JJWIFEIHNQNTLK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine (Pz) from rat hippocampus muscarinic acetylcholine receptor M1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 267.4, ALogP 2.83, HBA 5, HBD 0, PSA 38.25, QED 0.74
Compound (SMILES): CS(=O)(=O)NO
InChIKey: YKSVNSKYIUPAKW-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 111.12, ALogP -1.08, HBA 3, HBD 2, PSA 66.4, QED 0.42
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(I)cc2)[nH]c2ccccc12
InChIKey: ZZZQIQZDYQQBQE-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibitory activity by measuring its ability to displace [3H]L-365260 from cholecystokinin receptor in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 460.36, ALogP 5.63, HBA 1, HBD 1, PSA 36.1, QED 0.46
Compound (SMILES): Oc1nc2ccccc2c2cc(-c3cccs3)nn12
InChIKey: IUPHGQVUJQDIKN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 267.31, ALogP 3.32, HBA 5, HBD 1, PSA 50.42, QED 0.58
Compound (SMILES): COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1OC
InChIKey: JYTDHZGUZZGEPM-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) into rat brain synaptosomes
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 307.43, ALogP 3.04, HBA 4, HBD 1, PSA 41.93, QED 0.88
Compound (SMILES): CN1CC[C@]2(C)c3cc(OC(=O)Nc4ccccc4)ccc3N(Cc3ccccc3)C12
InChIKey: UUQLGETXWSEMFB-JUERFOTFSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human Butyrylcholinesterase
Measurement: IC50 = 7086 nM (pChEMBL 5.150000095367432)
Descriptors: MW 413.52, ALogP 5.24, HBA 4, HBD 1, PSA 44.81, QED 0.64
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)C1N2Cc1ccccc1
InChIKey: MFSFKJAYNZMHEN-VGAJERRHSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human Butyrylcholinesterase
Measurement: IC50 = 1589.5 nM (pChEMBL 5.800000190734863)
Descriptors: MW 351.45, ALogP 3.34, HBA 4, HBD 1, PSA 44.81, QED 0.92
Compound (SMILES): CCCCCCCOc1nsnc1C1=CCCN(C)C1
InChIKey: XNHZKFQJIBIRBV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine (Pz) from rat hippocampus muscarinic acetylcholine receptor M1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 295.45, ALogP 3.61, HBA 5, HBD 0, PSA 38.25, QED 0.69
Compound (SMILES): O=P(O)(O)C(Cc1ccccn1)P(=O)(O)O
InChIKey: NGMZSXZBZNXBGX-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS expressed in Escherichia coli BL21
Measurement: Ki = 38.95 nM (pChEMBL 7.409999847412109)
Descriptors: MW 267.11, ALogP 0.31, HBA 3, HBD 4, PSA 127.95, QED 0.58
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)C1N2
InChIKey: GPONHWSDHNCYFZ-TYZXPVIJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human Butyrylcholinesterase
Measurement: IC50 = 1120.5 nM (pChEMBL 5.949999809265137)
Descriptors: MW 261.32, ALogP 1.75, HBA 4, HBD 2, PSA 53.6, QED 0.81
Compound (SMILES): Cc1sc(C)c2c1CCCc1ncn(C)c1-2
InChIKey: VKRDNTSVDLMMFA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to recombinant human dopamine receptor D4
Measurement: Ki = 1293 nM (pChEMBL 5.889999866485596)
Descriptors: MW 232.35, ALogP 3.25, HBA 3, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): CN(C)CC(c1ccc(C(F)(F)F)cc1)C1(O)CCCC1
InChIKey: FTIPYTODMKUPGF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of tritiated serotonin (5-HT) into rat brain synaptosomes
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 301.35, ALogP 3.66, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): COc1ccc(C(CN(C)C)C2(O)CCCC2)cc1
InChIKey: FQBGTANVOKCHQY-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) into rat brain synaptosomes
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 263.38, ALogP 2.65, HBA 3, HBD 1, PSA 32.7, QED 0.89
Compound (SMILES): CN(C)CC(c1ccc(C(F)(F)F)cc1)C1(O)CCCCC1
InChIKey: NZIZWCBUQNNCKE-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) into rat brain synaptosomes
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 315.38, ALogP 4.05, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): COc1cc2c(cc1OC)-c1[nH]c3ccc(Br)cc3c1CC(=O)N2
InChIKey: DUZUWJBAONJCTE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against glycogen synthase kinase-3 beta purified from insect sf9 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 387.23, ALogP 4.11, HBA 3, HBD 2, PSA 63.35, QED 0.7
Compound (SMILES): O=C1Cc2c([nH]c3c(Cl)cccc23)-c2ccccc2N1
InChIKey: YMOAQWGMJDGOCD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of Glycogen synthase kinase-3 beta purified from insect sf9 cells
Measurement: IC50 = 199.99 nM (pChEMBL 6.699999809265137)
Descriptors: MW 282.73, ALogP 3.98, HBA 1, HBD 2, PSA 44.89, QED 0.64
Compound (SMILES): O=P(O)(O)C(Cc1cccnc1)P(=O)(O)O
InChIKey: KZMOFWIRXNQJET-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS expressed in Escherichia coli BL21
Measurement: IC50 = 173.4 nM (pChEMBL 6.760000228881836)
Descriptors: MW 267.11, ALogP 0.31, HBA 3, HBD 4, PSA 127.95, QED 0.58
Compound (SMILES): CN(C)CC(c1cccc(C(F)(F)F)c1)C1(O)CCCCC1
InChIKey: YUTGLCAFRPAGFA-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) into rat brain synaptosomes
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 315.38, ALogP 4.05, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCCc2ccccc2)C1
InChIKey: YFVWMZPXLOIKJK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells by wash-resistant binding method
Measurement: IC50 = 9120.11 nM (pChEMBL 5.039999961853027)
Descriptors: MW 329.47, ALogP 3.66, HBA 5, HBD 0, PSA 38.25, QED 0.73
Compound (SMILES): C=C(C(=O)N[C@H](C)C(=O)O)N(C)C(=O)CC[C@@H](NC(=O)[C@@H](C)[C@@H](N)/C=C/C(C)=C/[C@H](C)[C@H](Cc1ccccc1)OC)C(=O)O
InChIKey: YSNHBWVMFLUMDG-SLUAAKMXSA-N
Target: Serine-threonine protein phosphatase 2A regulatory subunit (SINGLE PROTEIN), Gallus gallus
UniProt: Q8AWE3
Assay: Inhibitory concentration required against protein phosphatase 2A using pNPP assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 614.74, ALogP 2.26, HBA 7, HBD 5, PSA 188.36, QED 0.12
Compound (SMILES): COc1cc2c(cc1OC)-c1[nH]c3ccccc3c1CC(=O)N2
InChIKey: YAKJZHVHEIOVIR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against glycogen synthase kinase-3 beta purified from insect sf9 cells
Measurement: IC50 = 899.5 nM (pChEMBL 6.050000190734863)
Descriptors: MW 308.34, ALogP 3.35, HBA 3, HBD 2, PSA 63.35, QED 0.76
Compound (SMILES): O=P(O)(O)C(O)(Cc1cnc2ccccn12)P(=O)(O)O
InChIKey: VMMKGHQPQIEGSQ-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase BTS1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q12051
Assay: Binding affinity to Saccharomyces cerevisiae GGPPS
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 322.15, ALogP -0.12, HBA 5, HBD 5, PSA 152.59, QED 0.49
Compound (SMILES): CC(C)(C)NC(=O)N(Cc1ccncc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
InChIKey: IQYYZQHLJFWTTR-OIFRRMEBSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Effective concentration necessary to inhibit 50% HIV-induced cell death.
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 639.76, ALogP 2.7, HBA 7, HBD 5, PSA 179.64, QED 0.15
Compound (SMILES): CN(C)CC(c1ccc(Cl)c(Cl)c1)C1(O)CCCCC1
InChIKey: HQDDGGHOUMUWTG-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) into rat brain synaptosomes
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 316.27, ALogP 4.33, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): COc1cccc(C(CN(C)C)C2(O)CCCC2)c1
InChIKey: YDYSLQRCUQCVJN-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) into rat brain synaptosomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 263.38, ALogP 2.65, HBA 3, HBD 1, PSA 32.7, QED 0.89
Compound (SMILES): O=C(CC(Cc1ccccc1)C(=O)O)c1ccc(Cl)c(Cl)c1
InChIKey: HDNBCXYCBKIQMU-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of rat brain KYN 3-OHase.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 337.2, ALogP 4.51, HBA 2, HBD 1, PSA 54.37, QED 0.79
Compound (SMILES): CN(C)CCCN1C(=O)CSC1c1cccc(Cl)c1
InChIKey: JDMFQXLAGLWHOH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro for histamine H1 receptor antagonist activity against histamine-induced contractions on isolated guinea pig ileum
Measurement: Kd = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 298.84, ALogP 2.87, HBA 3, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1
InChIKey: YEJCDKJIEMIWRQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 391.47, ALogP 4.88, HBA 3, HBD 0, PSA 46.09, QED 0.49
Compound (SMILES): CO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/[C@H](NC(C)=O)[C@H](C)C(=O)N1C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)C[C@@H]1C(=O)O
InChIKey: LPBZOVMAJWYNPJ-HQFMBDCXSA-N
Target: Serine/threonine-protein phosphatase 2A catalytic subunit alpha isoform (SINGLE PROTEIN), Bos taurus
UniProt: P67774
Assay: Inhibitory concentration against protein phosphatase 2A (PP2A) using pNPP assay
Measurement: IC50 > 63000 nM (pChEMBL 4.201000213623047)
Descriptors: MW 642.95
Compound (SMILES): O=C1Cc2c([nH]c3ccc(F)cc23)-c2ccccc2N1
InChIKey: NNDLCXNIMGREEF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against glycogen synthase kinase-3 beta purified from insect sf9 cells
Measurement: IC50 = 79.98 nM (pChEMBL 7.099999904632568)
Descriptors: MW 266.27, ALogP 3.47, HBA 1, HBD 2, PSA 44.89, QED 0.64
Compound (SMILES): COc1cc(CC(=O)NCCCc2ccc(C)c(C)c2)ccc1OCCN
InChIKey: VVMIHZHLNJMAQP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity at rat TRPV1 expressed in CHO cells assessed as calcium uptake
Measurement: EC50 = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 370.49, ALogP 2.94, HBA 4, HBD 2, PSA 73.58, QED 0.63
Compound (SMILES): O=C(CC(O)C(=O)O)c1ccc(Cl)c(Cl)c1
InChIKey: OFKDXERWJCPSAE-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Compound was evaluated for inhibition of rat brain KYN 3-OHase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 263.08, ALogP 2.01, HBA 3, HBD 2, PSA 74.6, QED 0.81
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C(\C)c4ccc(F)cc4F)CC3)[C@@H]1CO2
InChIKey: KOMMMRWKUHRBSF-NMDKTAKLSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: In vitro binding affinity to human alpha-2C adrenergic receptor
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 499.56, ALogP 3.81, HBA 7, HBD 0, PSA 55.76, QED 0.58
Compound (SMILES): C=C(C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O)N(C)C(=O)CC[C@@H](NC(=O)[C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc1ccccc1)OC)NC(C)=O)C(=O)O
InChIKey: NEZLKUORZKVIDX-GJDRZGEXSA-N
Target: Serine-threonine protein phosphatase 2A regulatory subunit (SINGLE PROTEIN), Gallus gallus
UniProt: Q8AWE3
Assay: Inhibitory concentration required against protein phosphatase 2A using pNPP assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 769.94, ALogP 2.97, HBA 8, HBD 6, PSA 220.54, QED 0.07
Compound (SMILES): CCCCN(CCCC)C(=O)Cc1c(-c2ccc(F)cc2)[nH]c2ccccc12
InChIKey: RECMLZUYXVOJLP-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibitory activity by measuring its ability to displace [3H]L-365260 from cholecystokinin receptor in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 380.51, ALogP 5.95, HBA 1, HBD 1, PSA 36.1, QED 0.49
Compound (SMILES): O=C(Cc1c(-c2ccccc2)[nH]c2ccccc12)N1CCCCC1
InChIKey: GFRHLCDSWKISNK-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibitory activity by measuring its ability to displace [3H]L-365260 from cholecystokinin receptor in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 318.42, ALogP 4.39, HBA 1, HBD 1, PSA 36.1, QED 0.76
Compound (SMILES): O=C(Cc1c(-c2ccccc2)[nH]c2ccccc12)N1CCCC1
InChIKey: DKRADRFWWFBJKU-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibitory activity by measuring its ability to displace [3H]L-365260 from cholecystokinin receptor in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 304.39, ALogP 4, HBA 1, HBD 1, PSA 36.1, QED 0.78
Compound (SMILES): O=C1Cc2c([nH]c3ccc(Cl)cc23)-c2ccccc2N1
InChIKey: OKMGGPIYQLLQFZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of Glycogen synthase kinase-3 beta purified from insect sf9 cells
Measurement: IC50 = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 282.73, ALogP 3.98, HBA 1, HBD 2, PSA 44.89, QED 0.64
Compound (SMILES): N[C@@H](CCNc1ncccc1[N+](=O)[O-])C(=O)N1CCCCC1
InChIKey: YITLXTODFKLRMW-NSHDSACASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human Dipeptidylpeptidase IV (DPP IV)
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 307.35, ALogP 1.13, HBA 6, HBD 2, PSA 114.39, QED 0.6
Compound (SMILES): CN(C)C(=O)n1cc(C(=O)c2ccn3c2CS[C@@H]3c2cccnc2)c2ccc(-c3ccc(F)cc3)cc21
InChIKey: YGUVFPOGHIKVPP-MUUNZHRXSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P46002
Assay: Inhibition of platelet activating factor (PAF) by binding to PAF receptor
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 510.59, ALogP 6.2, HBA 6, HBD 0, PSA 60.13, QED 0.27
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C(\C)c4ccc(O)cc4)CC3)[C@@H]1CO2
InChIKey: VMLJCXYBTLCGDU-FHYDSMICSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: In vitro binding affinity to human alpha-2C adrenergic receptor
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 479.58, ALogP 3.24, HBA 8, HBD 1, PSA 75.99, QED 0.65
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C(\C)c4ccsc4)CC3)[C@@H]1CO2
InChIKey: BSOFNSGMVOMVLM-MWXPQOEXSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: In vitro binding affinity to human alpha-2C adrenergic receptor
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 469.61, ALogP 3.6, HBA 8, HBD 0, PSA 55.76, QED 0.62
Compound (SMILES): FC(F)(F)c1cc(CO[C@H]2CCCN(Cc3c[nH]cn3)[C@H]2c2ccccc2)cc(C(F)(F)F)c1
InChIKey: ZTMDGDHDXPIEIO-VXKWHMMOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125 I]-Tyr8 SP from the cloned human Tachykinin receptor 1 expressed in CHO cells
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 483.46, ALogP 6.37, HBA 3, HBD 1, PSA 41.15, QED 0.41
Compound (SMILES): CC(=O)N[C@@H](/C=C/C(C)=C/c1ccccc1Cc1ccccc1)[C@H](C)C(=O)N[C@H](C)C(=O)O
InChIKey: BFMPUFFBVZOFNK-ARFYTHITSA-N
Target: Serine/threonine-protein phosphatase 2A catalytic subunit alpha isoform (SINGLE PROTEIN), Bos taurus
UniProt: P67774
Assay: Inhibitory concentration against protein phosphatase 2A (PP2A) using pNPP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 448.56, ALogP 3.97, HBA 3, HBD 3, PSA 95.5, QED 0.48
Compound (SMILES): CO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/[C@H](NC(C)=O)[C@H](C)C(=O)N1CCCC1
InChIKey: MYCAUYAHMJYCCG-SEIZEGDVSA-N
Target: Serine/threonine-protein phosphatase 2A catalytic subunit alpha isoform (SINGLE PROTEIN), Bos taurus
UniProt: P67774
Assay: Inhibitory concentration against protein phosphatase 2A (PP2A) using pNPP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.6, ALogP 4.15, HBA 3, HBD 1, PSA 58.64, QED 0.57
Compound (SMILES): CC(C)(C)OC(=O)n1c2c(c3cc(Br)ccc31)CC(=O)Nc1ccccc1-2
InChIKey: XHZYYJIRPPAMPY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against glycogen synthase kinase-3 beta purified from insect sf9 cells
Measurement: IC50 = 2301.44 nM (pChEMBL 5.639999866485596)
Descriptors: MW 427.3, ALogP 5.35, HBA 4, HBD 1, PSA 60.33, QED 0.53
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)OCc1ccccc1)[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: DCRIIMMZVJPZAH-VPMXTDFASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro potency for inhibiting [3H]- dopamine uptake was determined
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 477.55, ALogP 5.67, HBA 4, HBD 0, PSA 38.77, QED 0.41
Compound (SMILES): CO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/[C@H](NC(C)=O)[C@H](C)C(=O)N1[C@@H](C(=O)O)CC[C@H]1C(=O)O
InChIKey: MMDIKOPVRPYPJW-ROTHAIHRSA-N
Target: Serine/threonine-protein phosphatase 2A catalytic subunit alpha isoform (SINGLE PROTEIN), Bos taurus
UniProt: P67774
Assay: Inhibitory concentration against protein phosphatase 2A (PP2A) using pNPP assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 514.62, ALogP 3.05, HBA 5, HBD 3, PSA 133.24, QED 0.37
Compound (SMILES): O=C1Cc2c([nH]c3ccc(C(F)(F)F)cc23)-c2ccccc2N1
InChIKey: MILILGJHFMDHIJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against glycogen synthase kinase-3 beta purified from insect sf9 cells
Measurement: IC50 = 29.99 nM (pChEMBL 7.519999980926514)
Descriptors: MW 316.28, ALogP 4.35, HBA 1, HBD 2, PSA 44.89, QED 0.64
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3
InChIKey: FDMHWATUIRUWOF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against glycogen synthase kinase-3 beta purified from insect sf9 cells
Measurement: IC50 = 130.02 nM (pChEMBL 6.889999866485596)
Descriptors: MW 262.31, ALogP 3.64, HBA 1, HBD 2, PSA 44.89, QED 0.64
Compound (SMILES): O=P(O)(O)C(Nc1ccc(Br)cn1)P(=O)(O)O
InChIKey: QMTRPEYMFKONLX-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 347, ALogP 0.89, HBA 4, HBD 5, PSA 139.98, QED 0.51
Compound (SMILES): C=C1C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C
InChIKey: DIAQQISRBBDJIM-DRSCAGMXSA-N
Target: Serine/threonine-protein phosphatase 2A catalytic subunit alpha isoform (SINGLE PROTEIN), Bos taurus
UniProt: P67774
Assay: Inhibitory concentration against protein phosphatase 2A (PP2A) using phosphorylase-a assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 910.08, ALogP 1.58, HBA 10, HBD 8, PSA 278.74, QED 0.12
Compound (SMILES): Clc1sc(Cl)c2c1CCCc1c[nH]nc1-2
InChIKey: IXLAADZPTLGXHW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to recombinant human dopamine receptor D4
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 259.16, ALogP 3.93, HBA 2, HBD 1, PSA 28.68, QED 0.76
Compound (SMILES): CO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/[C@H](NC(C)=O)[C@H](C)C(=O)N1C[C@@H](C(=O)O)C[C@@H]1C(=O)O
InChIKey: MRISQXIQFOEPLQ-RTNDPACDSA-N
Target: Serine/threonine-protein phosphatase 2A catalytic subunit alpha isoform (SINGLE PROTEIN), Bos taurus
UniProt: P67774
Assay: Inhibitory concentration against protein phosphatase 2A (PP2A) using pNPP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 514.62, ALogP 2.91, HBA 5, HBD 3, PSA 133.24, QED 0.37
Compound (SMILES): Cc1cccnc1NCC(P(=O)(O)O)P(=O)(O)O
InChIKey: MEVVOZVAMXABEA-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS expressed in Escherichia coli BL21
Measurement: Ki = 155.4 nM (pChEMBL 6.809999942779541)
Descriptors: MW 296.16, ALogP 0.48, HBA 4, HBD 5, PSA 139.98, QED 0.49
Compound (SMILES): CC(C)OC(=O)[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2C
InChIKey: VQGZQBKAHKWBNQ-ZSTXGWIISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro potency for inhibiting [3H]- dopamine uptake was determined
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 429.51, ALogP 4.87, HBA 4, HBD 0, PSA 38.77, QED 0.61
Compound (SMILES): CCOC(=O)[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2C
InChIKey: FRGNNZYHLRTEQP-QZNJRLLKSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity towards norepinephrine transporter using [3H]nisoxetine as radioligand was determined
Measurement: Ki = 629 nM (pChEMBL 6.199999809265137)
Descriptors: MW 415.48, ALogP 4.49, HBA 4, HBD 0, PSA 38.77, QED 0.65
Compound (SMILES): CO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/[C@H](NC(C)=O)[C@H](C)C(=O)N1[C@H](C(=O)O)CC[C@H]1C(=O)O
InChIKey: MMDIKOPVRPYPJW-FSDTYISRSA-N
Target: Serine/threonine-protein phosphatase 2A catalytic subunit alpha isoform (SINGLE PROTEIN), Bos taurus
UniProt: P67774
Assay: Inhibitory concentration against protein phosphatase 2A (PP2A) using pNPP assay
Measurement: IC50 > 39000 nM (pChEMBL 4.408999919891357)
Descriptors: MW 514.62, ALogP 3.05, HBA 5, HBD 3, PSA 133.24, QED 0.37
Compound (SMILES): O=C(CC(O)C(=O)O)c1ccc(F)c(F)c1
InChIKey: UAZYGYLREYEEJU-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of rat brain KYN 3-OHase.
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 230.17, ALogP 0.98, HBA 3, HBD 2, PSA 74.6, QED 0.76
Compound (SMILES): O=C(CC(O)C(=O)O)c1cccc([N+](=O)[O-])c1
InChIKey: MFKHAHSCNOLEFR-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of rat brain KYN 3-OHase.
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 239.18, ALogP 0.61, HBA 5, HBD 2, PSA 117.74, QED 0.44
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cscc2-c2ccc(F)cc2)cc1
InChIKey: APTPOHBDWBGOML-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human recombinant Prostaglandin G/H synthase 2
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 332.42, ALogP 4.62, HBA 3, HBD 0, PSA 34.14, QED 0.7
Compound (SMILES): CO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/[C@H](NC(C)=O)[C@H](C)C(=O)NCC(=O)O
InChIKey: WXYQJUWWDAJKPA-HTAXCLBBSA-N
Target: Serine/threonine-protein phosphatase 2A catalytic subunit alpha isoform (SINGLE PROTEIN), Bos taurus
UniProt: P67774
Assay: Inhibitory concentration against protein phosphatase 2A (PP2A) using phosphorylase-a assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 430.55, ALogP 2.72, HBA 4, HBD 3, PSA 104.73, QED 0.44
Compound (SMILES): C[n+]1cccc(CC(O)(P(=O)(O)O)P(=O)(O)O)c1
InChIKey: BBNRLGQPSIXFHZ-UHFFFAOYSA-O
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS expressed in Escherichia coli BL21
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 298.15, ALogP -0.94, HBA 3, HBD 5, PSA 139.17, QED 0.36
Compound (SMILES): N[C@@H](CCNC1CCNCC1)C(=O)N1CCCCC1
InChIKey: BRQFVMYVGNEOPX-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human Dipeptidylpeptidase IV (DPP IV)
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 268.4, ALogP 0.06, HBA 4, HBD 3, PSA 70.39, QED 0.66
Compound (SMILES): CO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/[C@H](NC(C)=O)[C@H](C)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: IFWHRSAJDUCTAY-VZZONMPASA-N
Target: Serine/threonine-protein phosphatase 2A catalytic subunit alpha isoform (SINGLE PROTEIN), Bos taurus
UniProt: P67774
Assay: Inhibitory concentration against protein phosphatase 2A (PP2A) using pNPP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 470.61, ALogP 3.6, HBA 4, HBD 2, PSA 95.94, QED 0.48
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)OCCc1ccc([N+](=O)[O-])cc1)[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: KXBXDZYJMQUZDY-LWCGHFMUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro potency for inhibiting [3H]- dopamine uptake was determined
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 536.57, ALogP 5.62, HBA 6, HBD 0, PSA 81.91, QED 0.2
Compound (SMILES): COc1ccc(-c2cscc2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: MLWNUESLTIUJNZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human recombinant Prostaglandin G/H synthase 1
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 344.46, ALogP 4.49, HBA 4, HBD 0, PSA 43.37, QED 0.7
Compound (SMILES): COc1ccc(-c2cscc2-c2ccc(S(N)(=O)=O)cc2)cc1F
InChIKey: DDLFHUMKBIUTAS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human recombinant Prostaglandin G/H synthase 2
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 363.44, ALogP 3.88, HBA 4, HBD 1, PSA 69.39, QED 0.76
Compound (SMILES): CN(C)C(=O)n1cc(C(=O)c2ccn3c2CS[C@@H]3c2ccc[n+]([O-])c2)c2ccc(-c3ccc(F)cc3)cc21
InChIKey: OFLJSMFGGYPWAQ-MUUNZHRXSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding affinity for platelet activating factor receptor using [3H]PAF in rabbit platelet membranes
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 526.59, ALogP 5.44, HBA 6, HBD 0, PSA 74.18, QED 0.18
Compound (SMILES): O=C(CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O)NO
InChIKey: FQWUNUXAOHTLLG-ASDGIDEWSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Binding affinity to HDAC3 (unknown origin) assessed as inhibition constant(ki,1)
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 577.68, ALogP 1.39, HBA 6, HBD 5, PSA 156.94, QED 0.16
Compound (SMILES): Cn1ncc2c1-c1ccccc1CCC2
InChIKey: NWLVBFBIXPQCES-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to recombinant human dopamine receptor D4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 198.27, ALogP 2.58, HBA 2, HBD 0, PSA 17.82, QED 0.64
Compound (SMILES): O=C1Cc2c([nH]c3ccc(Br)cc23)-c2cc(O)c(O)cc2N1
InChIKey: CSJPCQXZZVBCHG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against glycogen synthase kinase-3 beta purified from insect sf9 cells
Measurement: IC50 = 119.95 nM (pChEMBL 6.920000076293945)
Descriptors: MW 359.18, ALogP 3.5, HBA 3, HBD 4, PSA 85.35, QED 0.37
Compound (SMILES): COC(=O)[C@H]1CCCN1C(=O)[C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc1ccccc1)OC)NC(C)=O
InChIKey: RDLNLWFRLNSNIR-BIDBZBLASA-N
Target: Serine/threonine-protein phosphatase 2A catalytic subunit alpha isoform (SINGLE PROTEIN), Bos taurus
UniProt: P67774
Assay: Inhibitory concentration against protein phosphatase 2A (PP2A) using pNPP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 484.64, ALogP 3.69, HBA 5, HBD 1, PSA 84.94, QED 0.38
Compound (SMILES): CO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/[C@H](NC(C)=O)[C@H](C)C(=O)N1C[C@H](C(=O)O)C[C@@H]1C(=O)O
InChIKey: MRISQXIQFOEPLQ-LFIKVBAHSA-N
Target: Serine/threonine-protein phosphatase 2A catalytic subunit alpha isoform (SINGLE PROTEIN), Bos taurus
UniProt: P67774
Assay: Inhibitory concentration against protein phosphatase 2A (PP2A) using pNPP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 514.62, ALogP 2.91, HBA 5, HBD 3, PSA 133.24, QED 0.37
Compound (SMILES): NCCCC[C@H](NC(=O)CN(C(=O)CCc1ccccc1)C1CCCCC1)B(O)O
InChIKey: ANSWPKCJQAZJTJ-FQEVSTJZSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration necessary to double time for clot formation induced by bovine thrombin
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 417.36
Compound (SMILES): CCCN(CCC)C(=O)CCc1c(-c2ccc(Cl)cc2)[nH]c2ccc(Cl)cc12
InChIKey: CEQBAMJVNWVQBR-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibitory activity by measuring its ability to displace [3H]L-365260 from cholecystokinin receptor in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 417.38, ALogP 6.72, HBA 1, HBD 1, PSA 36.1, QED 0.43
Compound (SMILES): FC(F)(F)c1cc(CO[C@H]2CCCN(Cc3nn[nH]n3)[C@H]2c2ccccc2)cc(C(F)(F)F)c1
InChIKey: LFFPDSZQTVWQEP-ICSRJNTNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity was measured against the Tachykinin receptor 1 in CHO-expressed hNK1 using [125I]SP.
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 485.43, ALogP 5.16, HBA 5, HBD 1, PSA 66.93, QED 0.49
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)Cc1c(-c2ccc(F)cc2)[nH]c2ccc(Cl)cc12
InChIKey: PTGATLWXYMGNRM-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibitory activity by measuring its ability to displace [3H]L-365260 from cholecystokinin receptor in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 471.06, ALogP 8.16, HBA 1, HBD 1, PSA 36.1, QED 0.25
Compound (SMILES): COc1cccc2c1c(Br)c(CNC(C)=O)n2Cc1ccccc1
InChIKey: NFGVKGDBPKKWGD-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards melatonin receptor type 1B stably expressed in NIH3T3 rat fibroblast cells using 2-[125I]iodomelatonin
Measurement: Ki = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 387.28, ALogP 4.1, HBA 3, HBD 1, PSA 43.26, QED 0.72
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C(C)=C/c4cccc(F)c4F)CC3)[C@@H]1CO2
InChIKey: HQDWMIAYEGTBSF-DAJVNYJUSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: In vitro binding affinity to human alpha-2C adrenergic receptor
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 499.56, ALogP 3.81, HBA 7, HBD 0, PSA 55.76, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cscc2-c2ccc(F)cc2)cc1
InChIKey: QVNBSMZFDSBWNZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human recombinant Prostaglandin G/H synthase 2
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 333.41, ALogP 3.87, HBA 3, HBD 1, PSA 60.16, QED 0.79
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c(-c3ccc(F)cc3)csc2Br)cc1
InChIKey: LJHFFRGTFPFMNK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human recombinant Prostaglandin G/H synthase 2 expressed in microsomes taken from baculovirus infected Sf9 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 411.32, ALogP 5.39, HBA 3, HBD 0, PSA 34.14, QED 0.58
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: VEAFPKIMCGYMFZ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibitory activity by measuring its ability to displace [3H]L-365260 from cholecystokinin receptor in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 334.46, ALogP 5.03, HBA 1, HBD 1, PSA 36.1, QED 0.65
Compound (SMILES): CCCCCCNC(=O)Cc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: SVHWOYODYBUWLL-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibitory activity by measuring its ability to displace [3H]L-365260 from cholecystokinin receptor in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 334.46, ALogP 5.07, HBA 1, HBD 2, PSA 44.89, QED 0.55
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)Cc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: GGNLGBYSSQXGBN-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibitory activity by measuring its ability to displace [3H]L-365260 from cholecystokinin receptor in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 418.63, ALogP 7.37, HBA 1, HBD 1, PSA 36.1, QED 0.29
Compound (SMILES): CO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/[C@H](NC(C)=O)[C@H](C)C(=O)N(CC(=O)O)CC(=O)O
InChIKey: HMYHKYDEYDZROK-DLWCCCOASA-N
Target: Serine/threonine-protein phosphatase 2A catalytic subunit alpha isoform (SINGLE PROTEIN), Bos taurus
UniProt: P67774
Assay: Inhibitory concentration against protein phosphatase 2A (PP2A) using pNPP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 488.58, ALogP 2.52, HBA 5, HBD 3, PSA 133.24, QED 0.34
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)Cc1c(-c2ccccc2)[nH]c2ccc(Cl)cc12
InChIKey: IFHZALGTLOWGGG-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibitory activity by measuring its ability to displace [3H]L-365260 from cholecystokinin receptor in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 453.07, ALogP 8.02, HBA 1, HBD 1, PSA 36.1, QED 0.26
Compound (SMILES): O=C(O)CCC(=O)c1ccc(Cl)c(Cl)c1
InChIKey: DPCXOOJTAKKWIC-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of rat brain KYN 3-OHase.
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 247.08, ALogP 3.04, HBA 2, HBD 1, PSA 54.37, QED 0.83
Compound (SMILES): COC(CC(=O)c1ccc(Cl)c(Cl)c1)C(=O)O
InChIKey: QWBKNCDBZDJXIY-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of rat brain KYN 3-OHase.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 277.1, ALogP 2.67, HBA 3, HBD 1, PSA 63.6, QED 0.84
Compound (SMILES): O=C(CC(Cl)C(=O)O)c1ccc(Cl)c(Cl)c1
InChIKey: SWODLSPIHPXDOI-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of rat brain KYN 3-OHase.
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 281.52, ALogP 3.26, HBA 2, HBD 1, PSA 54.37, QED 0.68
Compound (SMILES): CN(C)CCCN1C(=O)CSC1c1ccc(Cl)cc1
InChIKey: UHOAIESFARWLTF-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro for histamine H1 receptor antagonist activity against histamine-induced contractions on isolated guinea pig ileum
Measurement: Kd = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 298.84, ALogP 2.87, HBA 3, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): CC(C)(C)OC(=O)N/C(=N/C1CCCCC1)NCCCCc1c[nH]cn1
InChIKey: YDOXMYJHEPXGAG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonistic activity for Histamine H3 receptor on electrically evoked guinea-pig ileum contraction
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 363.51, ALogP 3.54, HBA 4, HBD 3, PSA 91.4, QED 0.41
Compound (SMILES): FC(F)(F)c1cc(CO[C@H]2CCCN(Cc3ccco3)[C@H]2c2ccccc2)cc(C(F)(F)F)c1
InChIKey: IEYWODZRHHRXAA-GOTSBHOMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125 I]-Tyr8 SP from the cloned human Tachykinin receptor 1 expressed in CHO cells
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 483.45, ALogP 7.24, HBA 3, HBD 0, PSA 25.61, QED 0.35
Compound (SMILES): N[C@@H](CCNCc1ccc(Cl)cc1)C(=O)N1CCC(F)CC1
InChIKey: LFKRQSSJAHOQJD-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human Dipeptidylpeptidase IV (DPP IV)
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 327.83, ALogP 2.11, HBA 3, HBD 2, PSA 58.36, QED 0.79
Compound (SMILES): O=C1Cc2c([nH]c3ccc(Br)cc23)-c2cccc(O)c2N1
InChIKey: VPNVMVMFLHEGBV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against glycogen synthase kinase-3 beta purified from insect sf9 cells
Measurement: IC50 = 4295.36 nM (pChEMBL 5.369999885559082)
Descriptors: MW 343.18, ALogP 3.8, HBA 2, HBD 3, PSA 65.12, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)N/C(=N/CC1CCCCC1)NCCCc1c[nH]cn1
InChIKey: LAFJVYMXQWYDEC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonistic activity for Histamine H3 receptor on electrically evoked guinea-pig ileum contraction
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 363.51, ALogP 3.39, HBA 4, HBD 3, PSA 91.4, QED 0.41
Compound (SMILES): CCOC(=O)N/C(=N/CC1CCCCC1)NCCCc1c[nH]cn1
InChIKey: KCJHHQPEKNEXFB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonistic activity for Histamine H3 receptor on electrically evoked guinea-pig ileum contraction
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 335.45, ALogP 2.61, HBA 4, HBD 3, PSA 91.4, QED 0.41
Compound (SMILES): CO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/[C@H](NC(C)=O)[C@H](C)C(=O)N1CCC[C@@H]1C(=O)O
InChIKey: IFWHRSAJDUCTAY-ANFUCANNSA-N
Target: Serine/threonine-protein phosphatase 2A catalytic subunit alpha isoform (SINGLE PROTEIN), Bos taurus
UniProt: P67774
Assay: Inhibitory concentration against protein phosphatase 2A (PP2A) using pNPP assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 470.61, ALogP 3.6, HBA 4, HBD 2, PSA 95.94, QED 0.48
Compound (SMILES): N=C(NCCc1ccccc1)NCCc1c[nH]cn1
InChIKey: YSGPDRJKNKNGKJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonistic activity for Histamine H3 receptor on electrically evoked guinea-pig ileum contraction
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 257.34, ALogP 1.31, HBA 2, HBD 4, PSA 76.59, QED 0.47
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NCC1CCCCC1
InChIKey: WMFPMYMVNGZFBC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonistic activity for Histamine H3 receptor on electrically evoked guinea-pig ileum contraction
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 263.39, ALogP 2.04, HBA 2, HBD 4, PSA 76.59, QED 0.36
Compound (SMILES): N=C(NCCCCc1c[nH]cn1)NC1CCCCC1
InChIKey: UNJOYTKXNXWARP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonistic activity for Histamine H3 receptor on electrically evoked guinea-pig ileum contraction
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 263.39, ALogP 2.18, HBA 2, HBD 4, PSA 76.59, QED 0.36
Compound (SMILES): CC(C)OC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)N2C
InChIKey: ARDZHBGLAMKFGJ-NHOQAQIYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro potency for inhibiting [3H]- dopamine uptake in rat brain was determined
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 356.29, ALogP 4.51, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): CC(=O)N[C@@H](/C=C/C(C)=C/c1ccc(-c2ccccc2)cc1)[C@H](C)C(=O)N[C@H](C)C(=O)O
InChIKey: AQMMABVSCIIRQI-NJFSSMHLSA-N
Target: Serine/threonine-protein phosphatase 2A catalytic subunit alpha isoform (SINGLE PROTEIN), Bos taurus
UniProt: P67774
Assay: Inhibitory concentration against protein phosphatase 2A (PP2A) using pNPP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 434.54, ALogP 4.04, HBA 3, HBD 3, PSA 95.5, QED 0.52
Compound (SMILES): O=C(N/C(=N/CC1CCCCC1)NCCCc1c[nH]cn1)OCc1ccccc1
InChIKey: DBPDVWIWXYNJKU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonistic activity for Histamine H3 receptor on electrically evoked guinea-pig ileum contraction
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 397.52, ALogP 3.79, HBA 4, HBD 3, PSA 91.4, QED 0.36
Compound (SMILES): CC(C)(C)OC(=O)N/C(=N\CCCc1c[nH]cn1)NCc1ccc(I)cc1
InChIKey: OUHCLHWTEJVGGK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonistic activity for Histamine H3 receptor on electrically evoked guinea-pig ileum contraction
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 483.35, ALogP 3.62, HBA 4, HBD 3, PSA 91.4, QED 0.25
Compound (SMILES): N#CN/C(=N/CC1CCCCC1)NCCCc1c[nH]cn1
InChIKey: BENZNUIXJBFMGY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonistic activity for Histamine H3 receptor on electrically evoked guinea-pig ileum contraction
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 288.4, ALogP 1.94, HBA 3, HBD 3, PSA 88.89, QED 0.25
Compound (SMILES): COc1cc2c(cc1OC)-c1[nH]c3ccc(C(F)(F)F)cc3c1CC(=O)N2
InChIKey: RVTOIQOTZUKDTE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against glycogen synthase kinase-3 beta purified from insect sf9 cells
Measurement: IC50 = 74.99 nM (pChEMBL 7.119999885559082)
Descriptors: MW 376.33, ALogP 4.37, HBA 3, HBD 2, PSA 63.35, QED 0.7
Compound (SMILES): CSC1=Nc2ccccc2-c2[nH]c3ccc(Br)cc3c2C1
InChIKey: ZKQWCEXMWMUQBA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against glycogen synthase kinase-3 beta purified from insect sf9 cells
Measurement: IC50 = 1199.5 nM (pChEMBL 5.920000076293945)
Descriptors: MW 357.28, ALogP 5.55, HBA 2, HBD 1, PSA 28.15, QED 0.56
Compound (SMILES): CC(=O)N[C@@H](/C=C/C(C)=C/CCCc1ccccc1)[C@H](C)C(=O)N[C@H](C)C(=O)O
InChIKey: WXJZLGUUHYFSAT-XGKUTQISSA-N
Target: Serine/threonine-protein phosphatase 2A catalytic subunit alpha isoform (SINGLE PROTEIN), Bos taurus
UniProt: P67774
Assay: Inhibitory concentration against protein phosphatase 2A (PP2A) using pNPP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.52, ALogP 3.24, HBA 3, HBD 3, PSA 95.5, QED 0.39
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)[nH]c2ccccc12
InChIKey: KXVBQIPWMNRLPC-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibitory activity by measuring its ability to displace [3H]L-365260 from cholecystokinin receptor in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 368.91, ALogP 5.68, HBA 1, HBD 1, PSA 36.1, QED 0.57
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)OCc1ccccc1)[C@@H](c1ccc(Cl)c(Cl)c1)C2
InChIKey: QFEVQBUJEXGMJH-YPTYLKSTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro potency for inhibiting [3H]- dopamine uptake in rat brain was determined
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 404.34, ALogP 5.3, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)OCCc1ccccc1)[C@@H](c1ccc(Cl)c(Cl)c1)C2
InChIKey: IYCQCLWRGXVAAB-CCMYNQISSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro potency for inhibiting [3H]- dopamine uptake in rat brain was determined
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 418.36, ALogP 5.35, HBA 3, HBD 0, PSA 29.54, QED 0.61