lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1-c1ccc(CN2CCCCCC2c2ccccc2)[nH]1
InChIKey: FXOJKPLALHHTKM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [125I]sulpiride from human Dopamine receptor D2, expressed in CHO cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 555.74, ALogP 6.55, HBA 4, HBD 1, PSA 65.64, QED 0.28
Compound (SMILES): CNCCCCCCN(C)Cc1cccc(C(=O)N(C)CCCCCCN(C)c2nc(N)c3cc(OC)c(OC)cc3n2)c1
InChIKey: VDSSOFQYDAIUHS-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Antagonism of phenylephrine stimulated contraction of the rat isolated spleen.
Measurement: Kd = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 607.84, ALogP 5.21, HBA 9, HBD 2, PSA 109.08, QED 0.17
Compound (SMILES): O=C(CCNC(=O)OCc1ccccc1)OCN1C(=O)c2ccccc2S1(=O)=O
InChIKey: XGQXZQMZRZTGMF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity was measured against thrombin.
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 418.43, ALogP 1.65, HBA 7, HBD 1, PSA 119.08, QED 0.68
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)C)cc1-c1ccc(CN2CCCCCC2c2ccccc2)[nH]1
InChIKey: RQXJVDYSRNWVNF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [125I]sulpiride from human Dopamine receptor D2, expressed in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 467.64, ALogP 5.06, HBA 4, HBD 1, PSA 65.64, QED 0.53
Compound (SMILES): CCN(Cc1ccccc1)S(=O)(=O)c1ccc(OC)c(-c2ccc(CN3CCCCCC3c3ccccc3)[nH]2)c1
InChIKey: ZFGRMWBYHAUOCE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [125I]sulpiride from human Dopamine receptor D2, expressed in CHO cells
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 557.76, ALogP 7.02, HBA 4, HBD 1, PSA 65.64, QED 0.23
Compound (SMILES): O=C(CCN1CCCC1)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CCN3CCCC3)ccc1C2=O
InChIKey: CUZAYOMYKDAXQR-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of G-quadruplex-induced human TERT in H1299 cells by TRAP assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 488.59, ALogP 3.31, HBA 6, HBD 2, PSA 98.82, QED 0.5
Compound (SMILES): Nc1nc(N)c2nc(CN3c4ccccc4Cc4ccccc43)cnc2n1
InChIKey: VMBSXLVZCRYQJX-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against DHFR (Dihydrofolate reductase) from Toxoplasma gondii.
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 355.4, ALogP 2.83, HBA 7, HBD 2, PSA 106.84, QED 0.57
Compound (SMILES): Nc1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2c1O
InChIKey: JXCSFFDSYCDPCK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of purified HIV-2 reverse transcriptase
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 334.33, ALogP 0.2, HBA 7, HBD 5, PSA 181.01, QED 0.29
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2)cc1-c1ccc(CN2CCCCCC2c2ccccc2)[nH]1
InChIKey: KYKGECIXEATTSM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [125I]sulpiride from human Dopamine receptor D2, expressed in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 509.67, ALogP 4.83, HBA 5, HBD 1, PSA 74.87, QED 0.49
Compound (SMILES): COc1ccc(S(N)(=O)=O)cc1-c1ccc(CN2CCCCCC2c2ccccc2)[nH]1
InChIKey: GGKGOXNQDZREPO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [125I]sulpiride from human Dopamine receptor D2, expressed in CHO cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 439.58, ALogP 4.46, HBA 4, HBD 2, PSA 88.42, QED 0.59
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccccc2)cc1-c1ccc(CN2CCCCCC2c2ccccc2)[nH]1
InChIKey: RUYAQBZRWRWQHR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [125I]sulpiride from human Dopamine receptor D2, expressed in CHO cells
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 515.68, ALogP 6.61, HBA 4, HBD 2, PSA 74.43, QED 0.28
Compound (SMILES): Nc1nc(N)c2nc(CN(c3ccccc3)c3ccccc3)cnc2n1
InChIKey: WVNIWFAZVBLXHS-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against DHFR (Dihydrofolate reductase) from Toxoplasma gondii.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 343.39, ALogP 2.92, HBA 7, HBD 2, PSA 106.84, QED 0.59
Compound (SMILES): COC(=O)c1cc(C(=CCCCCN=[N+]=[N-])c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC
InChIKey: TVQKSCIIUJBJPS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Reverse transcriptase using poly-(ra)-oligo(dt) as the template primer.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 522.39, ALogP 6.5, HBA 7, HBD 0, PSA 119.82, QED 0.11
Compound (SMILES): CC(C)COc1cc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)c(=O)o1
InChIKey: RQNFZRGTJDZMPS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Bos taurus
UniProt: O62698
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 416.47, ALogP 4.55, HBA 5, HBD 0, PSA 73.58, QED 0.59
Compound (SMILES): CS(=O)(=O)n1c(N)nc2c1c(=O)n(CC1CC1)c(=O)n2CC1CC1
InChIKey: XUCABXWAQNABLW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of adenosine binding to A1 receptor of rat brain homogenates
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 353.4, ALogP -0.43, HBA 9, HBD 1, PSA 121.98, QED 0.78
Compound (SMILES): COc1cc2nc(N(C)CCCCCCN(C)C(=O)c3ccccc3)nc(N)c2cc1OC
InChIKey: LLUFTDXWFHPSPE-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Antagonism of phenylephrine stimulated contraction of the rat isolated spleen.
Measurement: Kd = 0.4467 nM (pChEMBL 9.350000381469727)
Descriptors: MW 451.57, ALogP 4, HBA 7, HBD 1, PSA 93.81, QED 0.44
Compound (SMILES): O=c1c2nc(N(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)S(=O)(=O)c3ccc([N+](=O)[O-])cc3)[nH]c2n(CC2CC2)c(=O)n1CC1CC1
InChIKey: CUTNSPCPJMHGQC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of adenosine binding to A1 receptor of rat brain homogenates
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 645.63, ALogP 2.11, HBA 13, HBD 1, PSA 230.48, QED 0.18
Compound (SMILES): COC(=O)c1cc(C(=CCCCC=O)c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC
InChIKey: AMHXOMTWYGECAQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Reverse transcriptase using poly-(ra)-oligo(dt) as the template primer.
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 495.36, ALogP 5.38, HBA 7, HBD 0, PSA 88.13, QED 0.25
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1-c1ccc(CN2CCCCCC2c2ccccc2)[nH]1
InChIKey: HBQUUZVSFQDTPW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [125I]sulpiride from human Dopamine receptor D2, expressed in CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 555.74, ALogP 6.95, HBA 4, HBD 1, PSA 65.64, QED 0.27
Compound (SMILES): CC(C)S(=O)(=O)n1c(N)nc2c1c(=O)n(CC1CC1)c(=O)n2CC1CC1
InChIKey: MYLOBMKMTNGKLK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of adenosine binding to A1 receptor of rat brain homogenates
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 381.46, ALogP 0.35, HBA 9, HBD 1, PSA 121.98, QED 0.77
Compound (SMILES): O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CCN1CCN(c2ccccc2)CC1
InChIKey: SDEFLOZFNIEWNL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine receptor D2 in rat striatum membrane using [3H]raclopride as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 451.57, ALogP 4.07, HBA 4, HBD 0, PSA 43.86, QED 0.42
Compound (SMILES): O=C1CC(=C2c3ccccc3-c3ccccc32)C(=O)N1CN1CCN(c2ccc(F)cc2)CC1
InChIKey: FAPBSSIWIMZBNO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity towards Dopamine receptor D2 of rat striatal membranes using [3H]- raclopride
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 453.52, ALogP 4.15, HBA 4, HBD 0, PSA 43.86, QED 0.35
Compound (SMILES): COC(=O)CCCCC=C(c1cc(Cl)c(OC)c(C(=O)OC)c1)c1cc(Cl)c(OC)c(C(=O)OC)c1
InChIKey: KCWNZSDBCIXMAO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Reverse transcriptase using poly-(ra)-oligo(dt) as the template primer.
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 539.41, ALogP 5.75, HBA 8, HBD 0, PSA 97.36, QED 0.2
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N/C(CS)C(=O)O)cc1
InChIKey: QARXSZIBKYGHLA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 335.43, ALogP 0.41, HBA 5, HBD 5, PSA 121.85, QED 0.3
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c(Br)c1)C(=O)NCCCNC(=O)/C(C#N)=C/c1cc(O)c(O)c(Br)c1
InChIKey: XYZWEMNNBFBAKA-VHUAAIQRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity of compound against Epidermal growth factor receptor autophosphorylation
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 606.23, ALogP 3.17, HBA 8, HBD 6, PSA 186.7, QED 0.11
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NC(=O)c1cccc2cccnc12)C(=O)NO)C(C)(C)C
InChIKey: BKTXYTRQOBRSNS-YZGWKJHDSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against MMP-1 (Matrix metalloprotease-1)
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 485.59, ALogP 1.78, HBA 6, HBD 5, PSA 149.52, QED 0.27
Compound (SMILES): CC1OCC2(CCNCC2)O1
InChIKey: FDFOTAGGJONTSD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro 100 nM cortex affinity to displace [3H]- -pirenzepine providing a measure of muscarinic m1 receptor antagonist affinity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 157.21, ALogP 0.5, HBA 3, HBD 1, PSA 30.49, QED 0.56
Compound (SMILES): O=C1CC(=C2c3ccccc3-c3ccccc32)C(=O)N1CN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: WSPLHQNUHCCVNS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity towards Dopamine receptor D2 of rat striatal membranes using [3H]- raclopride
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 503.52, ALogP 5.03, HBA 4, HBD 0, PSA 43.86, QED 0.29
Compound (SMILES): CC(O)C(/N=C(\S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: HHMSOLCNQSSGIC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 333.39, ALogP -0.13, HBA 5, HBD 5, PSA 142.08, QED 0.29
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)CCc1ccncc1)C(=O)NO)C(C)(C)C
InChIKey: KWTUEDAYOTUMEG-FGTMMUONSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF(tumor necrosis factor) in human blood
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 499.63, ALogP 0.36, HBA 7, HBD 5, PSA 166.59, QED 0.2
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c(O)c1)C(=O)NCCCCNC(=O)/C(C#N)=C/c1cc(O)c(O)c(O)c1
InChIKey: ZJGWOFFIHTYMCZ-IAGONARPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor (EGFR) phosphorylation of the exogenous substrate poly(Glu6, Ala3,Tyr) (polyGAT)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 494.46, ALogP 1.45, HBA 10, HBD 8, PSA 227.16, QED 0.11
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCNC(=O)/C(C#N)=C/c1ccc(O)c(O)c1
InChIKey: PZIRTMUUDNWDHP-BGPOSVGRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antiproliferative activity determined by measuring the ability to block [3H]- thymidine uptake in HER-14 cells stimulated by EGF
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 434.41, ALogP 1.26, HBA 8, HBD 6, PSA 186.7, QED 0.16
Compound (SMILES): c1ccc(CC2CCNCC2)cc1
InChIKey: ABGXADJDTPFFSZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 1C receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 175.28, ALogP 2.23, HBA 1, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): COc1cc2nc3c(c(O)c2cc1OC)CCC(CNCCOc1c(OC)cccc1OC)C3
InChIKey: VPMYQPYOAXNVFL-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity measured in CHO cells expressing human cloned Alpha-1B adrenergic receptor expressed as pKi
Measurement: Ki = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 468.55, ALogP 3.75, HBA 8, HBD 2, PSA 91.3, QED 0.43
Compound (SMILES): N#C/C(=C\c1ccc2[nH]ccc2c1)C(=O)NCCCNC(=O)/C(C#N)=C/c1ccc2[nH]ccc2c1
InChIKey: OBKFTXZDEKYDTC-HOFJZWJUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity of compound against Epidermal growth factor receptor autophosphorylation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 462.51, ALogP 3.79, HBA 4, HBD 4, PSA 137.36, QED 0.18
Compound (SMILES): NCCc1cccc(O)c1
InChIKey: GHFGJTVYMNRGBY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity towards Dopamine receptor D2
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 137.18, ALogP 0.89, HBA 2, HBD 2, PSA 46.25, QED 0.64
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@@H](C(=O)NO)N(C)S(=O)(=O)c1ccccc1)C(C)(C)C
InChIKey: RMMUGCXFUHIPQO-FGTMMUONSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against MMP-1 (Matrix metalloprotease-1)
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 484.62, ALogP 1.12, HBA 6, HBD 4, PSA 144.91, QED 0.29
Compound (SMILES): CCOC(=O)C1C2CCC(CC1c1ccc(-c3ccc(C)n3C)cc1)N2
InChIKey: TXACAODLYQXGHT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from Serotonin transporter of rat frontal cortex membrane
Measurement: Ki = 49.1 nM (pChEMBL 7.309999942779541)
Descriptors: MW 352.48, ALogP 3.79, HBA 4, HBD 1, PSA 43.26, QED 0.85
Compound (SMILES): CCOC(=O)C1C(c2ccc(-c3c(C)ccn3C)cc2)CC2CCC1N2C
InChIKey: HIFPRIPRHSYXGH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from Serotonin transporter of rat frontal cortex membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 366.51, ALogP 4.13, HBA 4, HBD 0, PSA 34.47, QED 0.76
Compound (SMILES): COc1cc2nc3c(c(N)c2cc1OC)CCC(CNCCOc1c(OC)cccc1OC)C3
InChIKey: VVVAWPJJUKGKGT-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity measured in CHO cells expressing human cloned Alpha-1B adrenergic receptor expressed as pKi
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 467.57, ALogP 3.62, HBA 8, HBD 2, PSA 97.09, QED 0.44
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCCCCCNC(=O)/C(C#N)=C/c1ccc(O)c(O)c1
InChIKey: WDXFBHIKHUGEOU-AYKLPDECSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity of compound against Epidermal growth factor receptor autophosphorylation
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 490.52, ALogP 2.82, HBA 8, HBD 6, PSA 186.7, QED 0.12
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCCCCNC(=O)/C(C#N)=C/c1ccc(O)c(O)c1
InChIKey: KVIXQTKOWBEGMT-XOBNHNQQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity of compound against Epidermal growth factor receptor autophosphorylation
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 476.49, ALogP 2.43, HBA 8, HBD 6, PSA 186.7, QED 0.13
Compound (SMILES): O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: ROGAOFMHAQAPFV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine receptor D2 in rat striatum membrane using [3H]raclopride as radioligand
Measurement: Ki = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 514.07, ALogP 5.5, HBA 4, HBD 0, PSA 43.86, QED 0.23
Compound (SMILES): CCOC(=O)C1C(c2ccc(-c3cccn3CC)cc2)CC2CCC1N2C
InChIKey: ZEBKVNWXQZNPAB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from Serotonin transporter of rat frontal cortex membrane
Measurement: Ki = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 366.51, ALogP 4.3, HBA 4, HBD 0, PSA 34.47, QED 0.74
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCCCNC(=O)/C(C#N)=C/c1ccc(O)c(O)c1
InChIKey: XHDRIPWTMPMRTA-BEQMOXJMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity of compound against Epidermal growth factor receptor autophosphorylation
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 462.46, ALogP 2.04, HBA 8, HBD 6, PSA 186.7, QED 0.14
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N/C(C(=O)O)c2ccccc2)cc1
InChIKey: LDKNESVHONOUJK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 365.44, ALogP 1.86, HBA 4, HBD 4, PSA 121.85, QED 0.37
Compound (SMILES): O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CCCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: ODZUETXEDAFLSP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine receptor D2 in rat striatum membrane using [3H]raclopride as radioligand
Measurement: Ki = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 497.61, ALogP 4.99, HBA 4, HBD 0, PSA 43.86, QED 0.25
Compound (SMILES): CCOC(=O)C1C2CCC(CC1c1ccc3c(ccn3C)c1)N2
InChIKey: BJTGUIKOBLWLCF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from Serotonin transporter of rat frontal cortex membrane
Measurement: Ki = 1.74 nM (pChEMBL 8.760000228881836)
Descriptors: MW 312.41, ALogP 2.97, HBA 4, HBD 1, PSA 43.26, QED 0.89
Compound (SMILES): O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: FMXLYBQQAIUKMP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity against serotonin 5-HT1A receptor in rat cerebral cortex membrane using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 547.62, ALogP 5.87, HBA 4, HBD 0, PSA 43.86, QED 0.2
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1ccc(C(=O)O)cc1)C(=O)NO)C(C)(C)C
InChIKey: RPMOOSCCVXWNFA-IXDOHACOSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF(tumor necrosis factor) in human blood
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 514.6, ALogP 0.48, HBA 7, HBD 6, PSA 191, QED 0.18
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1cccnc1)C(=O)NO)C(C)(C)C
InChIKey: AHPHIZBOHKHKMK-OWCLPIDISA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF(tumor necrosis factor) in human blood
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 471.58, ALogP 0.17, HBA 7, HBD 5, PSA 166.59, QED 0.24
Compound (SMILES): CCOC(=O)C1C2CCC(CC1c1ccc(-c3ccc(-c4ccccc4)n3C)cc1)N2
InChIKey: LXPFIHFWVCMHFG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from Serotonin transporter of rat frontal cortex membrane
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 414.55, ALogP 5.15, HBA 4, HBD 1, PSA 43.26, QED 0.59
Compound (SMILES): O=C1CC(=C2c3ccccc3-c3ccccc32)C(=O)N1CCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: KPSUCSFDXUGYRG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity towards Dopamine receptor D2 of rat striatal membranes using [3H]- raclopride
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 498.03, ALogP 5.09, HBA 4, HBD 0, PSA 43.86, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N\CC(=O)O)cc1
InChIKey: MXCKAVLYUBTYOR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 289.34, ALogP 0.12, HBA 4, HBD 4, PSA 121.85, QED 0.36
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)NO)C(C)(C)C
InChIKey: OMIBTIQYUVOLKA-QHAWAJNXSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF(tumor necrosis factor) in human blood
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 520.65, ALogP 1.93, HBA 6, HBD 5, PSA 153.7, QED 0.24
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N/CC(=O)NCC(=O)O)cc1
InChIKey: WMOGOUSLGCJYBJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 346.39, ALogP -0.77, HBA 5, HBD 5, PSA 150.95, QED 0.26
Compound (SMILES): N=C(N)NCCCC(/N=C(\S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: SWRXYVBOOOJKLJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 388.48, ALogP -0.25, HBA 5, HBD 7, PSA 183.75, QED 0.14
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCc1cccc(CNC(=O)/C(C#N)=C/c2ccc(O)c(O)c2)c1
InChIKey: GMDJBNDWRYPPBA-VGENTYGXSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity of compound against Epidermal growth factor receptor autophosphorylation
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 510.51, ALogP 2.96, HBA 8, HBD 6, PSA 186.7, QED 0.15
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCCCCCCCCCNC(=O)/C(C#N)=C/c1ccc(O)c(O)c1
InChIKey: UXBLTQHRJBAYNB-DFEHQXHXSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity of compound against Epidermal growth factor receptor autophosphorylation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 546.62, ALogP 4.38, HBA 8, HBD 6, PSA 186.7, QED 0.08
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N2CCCC2C(=O)O)cc1
InChIKey: VHZVQRFYYPOCQY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 329.4, ALogP 0.58, HBA 4, HBD 3, PSA 112.73, QED 0.7
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](OCc1cccc2cccnc12)C(=O)NO)C(C)(C)C
InChIKey: BRZXSVRUJXSSFG-HLAWJBBLSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF(tumor necrosis factor) in human blood
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 472.59, ALogP 2.56, HBA 6, HBD 4, PSA 129.65, QED 0.31
Compound (SMILES): CCCCCCCCCCC=C=CCOCc1ccc(CCC(=O)O)cc1
InChIKey: MCMUMOZMOYPFSK-UHFFFAOYSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: P16469
Assay: Inhibitory activity against conversion of [1-14C]arachidonic acid to 12-HPETE and its reduction product 12-HETE by porcine leukocyte type 12-lipoxygenase
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 372.55, ALogP 6.46, HBA 2, HBD 1, PSA 46.53, QED 0.27
Compound (SMILES): COc1ccccc1N1CCN(CCCN2C(=O)CC(=C3c4ccccc4-c4ccccc43)C2=O)CC1
InChIKey: QVLZRPLBLMCLNA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity towards Dopamine receptor D2 of rat striatal membranes using [3H]- raclopride
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 493.61, ALogP 4.45, HBA 5, HBD 0, PSA 53.09, QED 0.29
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](CC1(F)F)[C@@H]2C(=O)O
InChIKey: BYEDBNFXHDLGBU-NHDVCMSYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity against Metabotropic glutamate receptor 2 expressed in CHO cells was evaluated in presence of 30 uM glutamic acid
Measurement: EC50 = 36200 nM (pChEMBL 4.440000057220459)
Descriptors: MW 221.16, ALogP -0.25, HBA 3, HBD 3, PSA 100.62, QED 0.6
Compound (SMILES): N[C@@](CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1C[C@@H]1C(=O)O
InChIKey: VLZBRVJVCCNPRJ-ZQGRQUNCSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Ability to block 1S,3R-ACPD-induced inhibition of forskolin stimulated cyclic-AMP in non-neuronal cell line expressing human Metabotropic glutamate receptor 3
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 353.37, ALogP 2.82, HBA 4, HBD 3, PSA 109.85, QED 0.76
Compound (SMILES): O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: FBICEOFMWBPEIA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine receptor D2 in rat striatum membrane using [3H]raclopride as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 533.59, ALogP 5.48, HBA 4, HBD 0, PSA 43.86, QED 0.3
Compound (SMILES): O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Cl
InChIKey: HFHAVERNVFNSHL-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Inducers of Hypoxia Response. (Class of assay: confirmatory) [Related pubchem assays: 914 (Primary screen.), 915 (Primary screen.)]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 270.55, ALogP 3.18, HBA 4, HBD 0, PSA 86.28, QED 0.61
Compound (SMILES): N[C@@]1(C(=O)O)CC(O)[C@@H]2[C@H]1[C@@]2(F)C(=O)O
InChIKey: IQUCMQGRKGYOJI-QEGHEOBESA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity against Metabotropic glutamate receptor 2 expressed in CHO cells was evaluated in presence of 30 uM glutamic acid
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 219.17, ALogP -1.43, HBA 4, HBD 4, PSA 120.85, QED 0.45
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)NO)C(C)(C)C
InChIKey: UIJLTUOXWZPTFC-IXDOHACOSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF(tumor necrosis factor) in human blood
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 549.49, ALogP 1.54, HBA 6, HBD 5, PSA 153.7, QED 0.22
Compound (SMILES): O=C1CC(=C2c3ccccc3-c3ccccc32)C(=O)N1CCCN1CCN(c2ccccc2)CC1
InChIKey: CQVULHXMNDQWED-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity towards Dopamine receptor D2 of rat striatal membranes using [3H]- raclopride
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 463.58, ALogP 4.44, HBA 4, HBD 0, PSA 43.86, QED 0.32
Compound (SMILES): NC1CCc2cc(O)ccc2C1
InChIKey: QXGFZXONNHGLNR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of 3H-U69593 from human KOR expressed in HEK293 cells after 90 mins by micro beta scintillation counting analysis
Measurement: Ki = 8317.64 nM (pChEMBL 5.079999923706055)
Descriptors: MW 163.22, ALogP 1.21, HBA 2, HBD 2, PSA 46.25, QED 0.6
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](OCc1cc2ccccc2n(C)c1=O)C(=O)NO)C(C)(C)C
InChIKey: NLDPPTDLJLPBHD-HLAWJBBLSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF(tumor necrosis factor) in human blood
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 502.61, ALogP 1.87, HBA 7, HBD 4, PSA 138.76, QED 0.29
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCCC(c2ccc(F)cc2)=N1
InChIKey: MFLFGBFDXCPCBG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human progesterone receptor
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 351.21, ALogP 4.77, HBA 2, HBD 0, PSA 32.67, QED 0.77
Compound (SMILES): C[C@]1(C(=O)O)[C@@H]2CC[C@@](N)(C(=O)O)[C@@H]21
InChIKey: WXRKAQKFVNVVIZ-QLKUOXBQSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity against Metabotropic glutamate receptor 2 expressed in CHO cells was evaluated by measuring forskolin-induced cyclic AMP formation
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 199.21, ALogP -0.1, HBA 3, HBD 3, PSA 100.62, QED 0.58
Compound (SMILES): O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: WSEDALHSRBCEIG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine receptor D2 in rat striatum membrane using [3H]raclopride as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 483.59, ALogP 4.6, HBA 4, HBD 0, PSA 43.86, QED 0.36
Compound (SMILES): OC1(c2ccsc2)CN2CCC1CC2
InChIKey: BPKMMXKNCOJMOQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity for muscarinic acetylcholine receptor M2 by measuring displacement of [3H]QNB from guinea pig heart
Measurement: Ki > 18000 nM (pChEMBL 4.744999885559082)
Descriptors: MW 209.31, ALogP 1.66, HBA 3, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): OC1(c2ccoc2)CN2CCC1CC2
InChIKey: UQJWNKBCCOMUAD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity for muscarinic acetylcholine receptor M2 by measuring displacement of [3H]QNB from guinea pig heart
Measurement: Ki > 53000 nM (pChEMBL 4.276000022888184)
Descriptors: MW 193.25, ALogP 1.19, HBA 3, HBD 1, PSA 36.61, QED 0.73
Compound (SMILES): COc1ccc(S(=O)(=O)C(C)C)cc1-c1ccc(CN2CCCCCC2c2ccccc2)[nH]1
InChIKey: ZKIPGLALAMDBLY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [125I]sulpiride from human Dopamine receptor D2, expressed in CHO cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 466.65, ALogP 5.99, HBA 4, HBD 1, PSA 62.4, QED 0.46
Compound (SMILES): CC(C)c1cc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)c(=O)o1
InChIKey: SISPXFSWCVYARF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Bos taurus
UniProt: O62698
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 386.44, ALogP 4.64, HBA 4, HBD 0, PSA 64.35, QED 0.66
Compound (SMILES): CCOC(=O)C1C(c2ccc3c(ccn3C)c2)CC2CCC1N2C
InChIKey: OQJPSRDMUHEIGX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from Serotonin transporter of rat frontal cortex membrane
Measurement: Ki = 2.84 nM (pChEMBL 8.550000190734863)
Descriptors: MW 326.44, ALogP 3.31, HBA 4, HBD 0, PSA 34.47, QED 0.81
Compound (SMILES): CCOC(=O)C1C(c2ccc3c(ccn3CC)c2)CC2CCC1N2C
InChIKey: CVPBQVINTITVFJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from Serotonin transporter of rat frontal cortex membrane
Measurement: Ki = 5.54 nM (pChEMBL 8.260000228881836)
Descriptors: MW 340.47, ALogP 3.79, HBA 4, HBD 0, PSA 34.47, QED 0.79
Compound (SMILES): CCOC(=O)C1C2CCC(CC1c1ccc(-c3cccn3C)cc1)N2
InChIKey: GTYWOJXLKBBLCQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from Serotonin transporter of rat frontal cortex membrane
Measurement: Ki = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 338.45, ALogP 3.48, HBA 4, HBD 1, PSA 43.26, QED 0.87
Compound (SMILES): CCOC(=O)C1C(c2ccc(-c3cccn3C)cc2)CC2CCC1N2C
InChIKey: NXORNPDSIJCZRC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from Serotonin transporter of rat frontal cortex membrane
Measurement: Ki = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 352.48, ALogP 3.82, HBA 4, HBD 0, PSA 34.47, QED 0.78
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCCC(c2ccccc2)=N1
InChIKey: IIURABUWDUCHOI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human progesterone receptor
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 333.22, ALogP 4.63, HBA 2, HBD 0, PSA 32.67, QED 0.79
Compound (SMILES): C1COC(C2CN3CCC2CC3)C1
InChIKey: NNROOISLPANLCU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity for muscarinic acetylcholine receptor M2 by measuring displacement of [3H]QNB from guinea pig heart
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 181.28, ALogP 1.51, HBA 2, HBD 0, PSA 12.47, QED 0.61
Compound (SMILES): OC1(c2cc3ccccc3o2)CN2CCC1CC2
InChIKey: POFHOXXJFNDMNR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity for muscarinic acetylcholine receptor M2 by measuring displacement of [3H]QNB from guinea pig heart
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 243.31, ALogP 2.35, HBA 3, HBD 1, PSA 36.61, QED 0.83
Compound (SMILES): OC1(c2cccs2)CN2CCC1CC2
InChIKey: ZKPUVCWMJJDKRD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity for muscarinic acetylcholine receptor M2 by measuring displacement of [3H]QNB from guinea pig heart
Measurement: Ki > 18000 nM (pChEMBL 4.744999885559082)
Descriptors: MW 209.31, ALogP 1.66, HBA 3, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): COc1ccc(S(=O)(=O)Cc2ccccc2)cc1-c1ccc(CN2CCCCCC2c2ccccc2)[nH]1
InChIKey: LFRFMZVSPPXQJD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [125I]sulpiride from human Dopamine receptor D2, expressed in CHO cells
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 514.69, ALogP 6.78, HBA 4, HBD 1, PSA 62.4, QED 0.28
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1ccc2ncnc(O)c2c1)C(=O)NO)C(C)(C)C
InChIKey: GPENKXZRTRUYOG-BPQIPLTHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against MMP-1 (Matrix metalloprotease-1)
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 538.63, ALogP 0.43, HBA 9, HBD 6, PSA 199.71, QED 0.18
Compound (SMILES): COC(=O)c1cc(C(=CCC2OCCO2)c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC
InChIKey: BYKZWLMMCAUSRS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Reverse transcriptase using poly-(ra)-oligo(dt) as the template primer.
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 511.35, ALogP 4.78, HBA 8, HBD 0, PSA 89.52, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N/C(CO)C(=O)O)cc1
InChIKey: FMHTWDQAFBPUBC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 319.36, ALogP -0.52, HBA 5, HBD 5, PSA 142.08, QED 0.28
Compound (SMILES): O=C(Nc1ccc(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)cc1)OCc1ccccc1
InChIKey: CBOLHARMZJJAHQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity was measured against thrombin.
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 466.47, ALogP 3.39, HBA 7, HBD 1, PSA 119.08, QED 0.55
Compound (SMILES): COC(=O)CCC=C(c1cc(Cl)c(OC)c(C(=O)OC)c1)c1cc(Cl)c(OC)c(C(=O)OC)c1
InChIKey: WRZPNFYVQBGUPW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Reverse transcriptase using poly-(ra)-oligo(dt) as the template primer.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 511.35, ALogP 4.97, HBA 8, HBD 0, PSA 97.36, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)Oc2ccccc2)cc1-c1ccc(CN2CCCCCC2c2ccccc2)[nH]1
InChIKey: RTJYNDZSOVYLSA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [125I]sulpiride from human Dopamine receptor D2, expressed in CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 516.66, ALogP 6.58, HBA 5, HBD 1, PSA 71.63, QED 0.27
Compound (SMILES): COc1cc2nc3c(c(O)c2cc1OC)CCC(CNC(=O)c1ccco1)C3
InChIKey: OOWAZNPOGJVTHK-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity measured in CHO cells expressing human cloned Alpha-1B adrenergic receptor expressed as pKi
Measurement: Ki = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 382.42, ALogP 3.09, HBA 6, HBD 2, PSA 93.82, QED 0.7
Compound (SMILES): CC(C)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)c1ccccc1
InChIKey: BQXWWDVKJFOOSA-SCFUHWHPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from Adenosine A1 receptor of bovine cortical membranes with 1 mM GTP
Measurement: Ki = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 385.42, ALogP 0.98, HBA 9, HBD 3, PSA 128.54, QED 0.59
Compound (SMILES): O=C1CC(=C2c3ccccc3-c3ccccc32)C(=O)N1CCCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: UBBXGQZDMHJNSX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity towards Dopamine receptor D2 of rat striatal membranes using [3H]- raclopride
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 495.6, ALogP 4.97, HBA 4, HBD 0, PSA 43.86, QED 0.22
Compound (SMILES): NCCCCC(/N=C(\S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: BWAPUKBOGBNVIL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 360.46, ALogP 0.61, HBA 5, HBD 5, PSA 147.87, QED 0.2
Compound (SMILES): c1ccc2c(c1)CC(C1CN3CCC1CC3)O2
InChIKey: BFKVAWMWDMHLEZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity for muscarinic acetylcholine receptor M2 by measuring displacement of [3H]QNB from guinea pig heart
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 229.32, ALogP 2.33, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): c1ccc2oc(C3CN4CCC3CC4)cc2c1
InChIKey: DTDHZMMUUQJYIO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity for muscarinic acetylcholine receptor M2 by measuring displacement of [3H]QNB from guinea pig heart
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 227.31, ALogP 3.24, HBA 2, HBD 0, PSA 16.38, QED 0.74
Compound (SMILES): CN1Cc2cc(C(=O)N3CCC(C4CCNCC4)CC3)ccc2N[C@@H](CC(=O)O)C1=O
InChIKey: PYZOVVQJTLOHDG-FQEVSTJZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of binding to purified integrin alphaIIb-beta3 of human platelets
Measurement: Ki = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 428.53, ALogP 1.77, HBA 5, HBD 3, PSA 101.98, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N/C(C(=O)O)C(O)c2ccccc2)cc1
InChIKey: MTEAPQJRNVJOCS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 395.46, ALogP 1.22, HBA 5, HBD 5, PSA 142.08, QED 0.28
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@@H](C(=O)NO)N(C)S(=O)(=O)c1cccc2cccnc12)C(C)(C)C
InChIKey: SCRXVDGCFAHYTL-JRGCBEDISA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against MMP-1 (Matrix metalloprotease-1)
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 535.67, ALogP 1.67, HBA 7, HBD 4, PSA 157.8, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N/C(Cc2c[nH]c3ccccc23)C(=O)O)cc1
InChIKey: FAWIRURPNSYVCD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 418.5, ALogP 2.21, HBA 4, HBD 5, PSA 137.64, QED 0.24
Compound (SMILES): NC[C@H]1[C@@H](O)[C@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)O[C@@H]1CO
InChIKey: WNYCSKXAMBKIQP-HOPMXRPOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor H272E mutant expressed in COS7 cells
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 496.31, ALogP 0.87, HBA 9, HBD 4, PSA 131.34, QED 0.37
Compound (SMILES): C1=C(c2coc3ccccc23)C2CCN1CC2
InChIKey: WCQIGWGZUOSGET-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity for muscarinic acetylcholine receptor M2 by measuring displacement of [3H]QNB from guinea pig heart
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 225.29, ALogP 3.5, HBA 2, HBD 0, PSA 16.38, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N\CCCC(=O)O)cc1
InChIKey: JZWYSVWTQHKGPQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 317.39, ALogP 0.9, HBA 4, HBD 4, PSA 121.85, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N\CCC(=O)O)cc1
InChIKey: FQRCVIJHGCLTJK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 303.37, ALogP 0.51, HBA 4, HBD 4, PSA 121.85, QED 0.36
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1SC1CCCCC1)C(=O)CC2
InChIKey: LWIVKEAWCVURHR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 in human U937 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 339.48, ALogP 3.61, HBA 4, HBD 1, PSA 63.24, QED 0.91
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1OC1CCCC1)C(=O)CC2
InChIKey: RDJXLQRLYQNOSE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 in human U937 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.39, ALogP 2.51, HBA 4, HBD 1, PSA 72.47, QED 0.93
Compound (SMILES): COc1cc2nc3c(c(N)c2cc1OC)CCC(CNC(=O)c1ccc(C(F)(F)F)cc1)C3
InChIKey: FTEVEABUGCVYPW-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity measured in CHO cells expressing human cloned Alpha-1B adrenergic receptor expressed as pKi
Measurement: Ki = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 459.47, ALogP 4.39, HBA 5, HBD 2, PSA 86.47, QED 0.59
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCN1CCN(C(=O)/C(C#N)=C/c2ccc(O)c(O)c2)CC1
InChIKey: VUEAWOKXEQLRJW-AYKLPDECSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity of compound against Epidermal growth factor receptor autophosphorylation
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 503.52, ALogP 1.28, HBA 9, HBD 5, PSA 181.15, QED 0.21
Compound (SMILES): O=C1CC(=C2c3ccccc3-c3ccccc32)C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: NGYMIVILOPOFDQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity towards Dopamine receptor D2 of rat striatal membranes using [3H]- raclopride
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 545.61, ALogP 5.85, HBA 4, HBD 0, PSA 43.86, QED 0.17
Compound (SMILES): O=C1CC(=C2c3ccccc3-c3ccccc32)C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: BMFXKJVYUBXLFG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity towards Dopamine receptor D2 of rat striatal membranes using [3H]- raclopride
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 512.05, ALogP 5.48, HBA 4, HBD 0, PSA 43.86, QED 0.2
Compound (SMILES): CC(/N=C(/S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: CVPIODMUJGOHDH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 303.37, ALogP 0.5, HBA 4, HBD 4, PSA 121.85, QED 0.37
Compound (SMILES): O=C1CC(=C2c3ccccc3-c3ccccc32)C(=O)N1CCCCN1CCN(c2ccccc2)CC1
InChIKey: ZIGPGWVBSBYKAD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity towards Dopamine receptor D2 of rat striatal membranes using [3H]- raclopride
Measurement: Ki = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 477.61, ALogP 4.83, HBA 4, HBD 0, PSA 43.86, QED 0.23