lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(Oc1ccc(C(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)c(OC)c1)c1ccccc1
InChIKey: TXDRNEWDMKUULD-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity against cloned human oxytocin receptor from human embryonic kidney cells
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 500.6, ALogP 5.99, HBA 5, HBD 0, PSA 68.31, QED 0.4
Compound (SMILES): N=C(N)c1ccc2ccccc2c1
InChIKey: URXJHZXEUUFNKM-UHFFFAOYSA-N
Target: Mannan-binding lectin serine protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00187
Assay: Enzymatic Assay for MASP-2: The assay was run at room temperature in an assay buffer containing 20 mM Hepes, pH 7.4, 140 mM NaCl and 0.1% Tween 20. Assay parameters were adjusted such that the assay was linear with respect to time, enzyme and substrate concentrations. Under these optimized assays conditions, IC50 values were equivalent to Ki values, except in a few cases of tight binding inhibitors. Cases of tight binding or possible slow binding inhibitors were handled by the methods described in Copeland R. A. (2013) Evaluation of Enzyme Inhibitors in Drug Discovery. 2nd Ed., John Wiley and Sons, Inc., Chapters 5-7.
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 170.22, ALogP 2.12, HBA 1, HBD 2, PSA 49.87, QED 0.5
Compound (SMILES): CC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N)c1ccccc1
InChIKey: VLBYXUBKMAZVDQ-KSZLIROESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human Prothrombin
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 401.51, ALogP 0.91, HBA 4, HBD 3, PSA 130.88, QED 0.23
Compound (SMILES): COc1cc(OC(C)C2CCN(C(C)=O)CC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: UZDNXCMOPAZSAM-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity against cloned human oxytocin receptor from human embryonic kidney cells
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 535.64, ALogP 4.48, HBA 6, HBD 0, PSA 88.62, QED 0.54
Compound (SMILES): COc1cc(O[C@@H](C)c2ccncc2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: RBQFEXQGZPKVGQ-IBGZPJMESA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity against cloned human oxytocin receptor from human embryonic kidney cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 487.56, ALogP 4.99, HBA 6, HBD 0, PSA 81.2, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC(C)(C)C(CO)[C@@H]2C(=O)NO)cc1
InChIKey: VOEOVKSVTSGALB-ZGTCLIOFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human matrix metalloprotease-1
Measurement: IC50 = 8760 nM (pChEMBL 5.059999942779541)
Descriptors: MW 358.42, ALogP 0.21, HBA 6, HBD 3, PSA 116.17, QED 0.51
Compound (SMILES): COc1ccc(CSCC2[C@H](C(=O)NO)N(S(=O)(=O)c3ccc(OC)cc3)CC2(C)C)cc1
InChIKey: WNQMYJZKTYVQPU-BPGUCPLFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human matrix metalloprotease-1
Measurement: IC50 = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 494.64, ALogP 3.16, HBA 7, HBD 2, PSA 105.17, QED 0.41
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC(C)(C)C([C@H](O)CSc3ccccc3)[C@@H]2C(=O)NO)cc1
InChIKey: ZPNXAVJYHSAOKF-YSSMNDQQSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human matrix metalloprotease-1
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 480.61, ALogP 2.37, HBA 7, HBD 3, PSA 116.17, QED 0.3
Compound (SMILES): Cl.N=C(N)N/N=C/c1ccc([N+](=O)[O-])cc1
InChIKey: XUPFWCWWOMZNMK-HMXKFKBXSA-N
Target: Heme oxygenase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: O69002
Assay: Binding affinity to Pseudomonas aeruginosa HemO by intrinsic fluorescence quenching method
Measurement: Kd = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 207.19, ALogP 0.41, HBA 4, HBD 3, PSA 117.4, QED 0.29
Compound (SMILES): COc1cc(OCc2ccccc2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: BOJYCDRNXGUATP-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity against cloned human oxytocin receptor from human embryonic kidney cells
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 472.54, ALogP 5.04, HBA 5, HBD 0, PSA 68.31, QED 0.5
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)C(c1ccccc1)c1ccccc1
InChIKey: JDVCDJBHKUIJSL-UJWBSGRQSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity to the mouse Melanocortin-1 receptor (mMC1R)
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 761.89, ALogP 1.01, HBA 7, HBD 9, PSA 268.36, QED 0.03
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2[nH]c(C3CCCC3)nc21
InChIKey: MRRDXGTXRSMZOI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor in guinea pig forebrain membranes using N6-[3H]cyclohexyladenosine as radioligand
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 290.37, ALogP 1.74, HBA 5, HBD 1, PSA 72.68, QED 0.94
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(F)cc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(F)cc1)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C
InChIKey: RRHNFHNXWMHGQP-BQXGFVACSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against HIV-1 protease
Measurement: Ki = 1.79 nM (pChEMBL 8.75)
Descriptors: MW 650.72, ALogP 0.93, HBA 8, HBD 6, PSA 175.32, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](NCc1ccccc1)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)NCc1ccccc1
InChIKey: WZBLEGUFGOUOBE-PLXHNDKISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory constant against HIV-1 protease
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 749.95, ALogP 5.03, HBA 7, HBD 6, PSA 157.89, QED 0.07
Compound (SMILES): C[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N)c1ccccc1
InChIKey: JXRKSYPTADMDFW-XIRDDKMYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human Prothrombin
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 387.48, ALogP 0.52, HBA 4, HBD 3, PSA 130.88, QED 0.25
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)ccc[n+]2CCCCCCCCCCCC[n+]1cccc2ccccc21
InChIKey: WSJDGYQMKFQVEE-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte recombinant AChE by modified Ellman's method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 426.65, ALogP 7.17, HBA 0, HBD 0, PSA 7.76, QED 0.16
Compound (SMILES): COc1cc(O[C@H](C)c2ccncc2)c(F)cc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: KYGLIKUSLNPYID-GOSISDBHSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity against cloned human oxytocin receptor from human embryonic kidney cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 505.55, ALogP 5.13, HBA 6, HBD 0, PSA 81.2, QED 0.46
Compound (SMILES): CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1F
InChIKey: NZSFZOFCTJTVCG-IBGZPJMESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of partially purified thymidylate synthase (TS)
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 484.48, ALogP 2.44, HBA 6, HBD 4, PSA 152.69, QED 0.34
Compound (SMILES): COc1ccccc1-c1cc(=O)cc(N2CCOCC2)o1
InChIKey: ZDNMYLJFYAXNHH-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: In vitro inhibition of DNA-dependent protein kinase(DNA-PK) from HeLa (human carcinoma) cells.
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 287.31, ALogP 2.15, HBA 5, HBD 0, PSA 51.91, QED 0.87
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N)c1ccc(F)cc1
InChIKey: UNTYULOIKNKYHN-GBESFXJTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 506.58, ALogP 1.12, HBA 6, HBD 4, PSA 169.21, QED 0.16
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1Cc2ccccc2CN1
InChIKey: WXVYOXMMXUJYLQ-BZSNNMDCSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: In vitro Enzyme Inhibitory activity measured against Thrombin
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 414.51, ALogP -0.36, HBA 5, HBD 5, PSA 140.41, QED 0.17
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC(C)(C)C([C@@H](O)CSc3ccccc3)[C@@H]2C(=O)NO)cc1
InChIKey: ZPNXAVJYHSAOKF-SJBAFXMYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human matrix metalloprotease-1
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 480.61, ALogP 2.37, HBA 7, HBD 3, PSA 116.17, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC(C)(C)C(COCc3ccccc3)[C@@H]2C(=O)NO)cc1
InChIKey: ZAVWWISQYKVWCT-GFOWMXPYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human matrix metalloprotease-1
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 448.54, ALogP 2.43, HBA 6, HBD 2, PSA 105.17, QED 0.47
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](NCc1ccccc1)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1)C(=O)NCc1ccccc1
InChIKey: UIUVVYHPBWPHDQ-WVBQXTTCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory constant against HIV-1 protease
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 769.94, ALogP 5.36, HBA 7, HBD 6, PSA 157.89, QED 0.07
Compound (SMILES): CC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCc1ccccc1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: SXMCNHGNMUQWRG-LOFFRUMASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory constant against HIV-1 protease
Measurement: Ki = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 721.9, ALogP 4.4, HBA 7, HBD 6, PSA 157.89, QED 0.08
Compound (SMILES): [I-].[I-].c1ccc2c[n+](CCCCCCCC[n+]3ccc4ccccc4c3)ccc2c1
InChIKey: PBBQFNAAZVQRCL-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity for nicotinic acetylcholine receptor alpha4-beta2 was evaluated by its ability to inhibit [3H]NIC binding to rat brain membranes
Measurement: Ki = 65500 nM (pChEMBL 4.179999828338623)
Descriptors: MW 370.54, ALogP 5.61, HBA 0, HBD 0, PSA 7.76, QED 0.27
Compound (SMILES): COc1cc(O[C@H](C)c2cc[n+]([O-])cc2)c(F)cc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: CDEVBWPFXJVAJS-GOSISDBHSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity against cloned human oxytocin receptor from human embryonic kidney cells
Measurement: Ki = 7.34 nM (pChEMBL 8.130000114440918)
Descriptors: MW 521.55, ALogP 4.37, HBA 6, HBD 0, PSA 95.25, QED 0.35
Compound (SMILES): O=c1cc(-c2cccc(-c3ccc(O)cc3)c2)sc(N2CCOCC2)c1
InChIKey: RIMUFIAYXCMUTQ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: In vitro inhibition of DNA-dependent protein kinase(DNA-PK) from HeLa (human carcinoma) cells.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 365.45, ALogP 3.98, HBA 5, HBD 1, PSA 49.77, QED 0.76
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c1ccc1ccccc12
InChIKey: KKTZALUTXUZPSN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of Phosphatidylinositol 3-kinase p110 alpha subunit
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 281.31, ALogP 2.78, HBA 4, HBD 0, PSA 42.68, QED 0.64
Compound (SMILES): O=c1cc(-c2cccc(F)c2)oc(N2CCOCC2)c1
InChIKey: WBFLEGHXVSARIM-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: In vitro inhibition of DNA-dependent protein kinase(DNA-PK) from HeLa (human carcinoma) cells.
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 275.28, ALogP 2.28, HBA 4, HBD 0, PSA 42.68, QED 0.84
Compound (SMILES): Cc1nc2ccc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3F)cc2c(=O)[nH]1
InChIKey: KSAWXERTKCUAMY-SFHVURJKSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of partially purified thymidylate synthase (TS)
Measurement: IC50 = 9340 nM (pChEMBL 5.03000020980835)
Descriptors: MW 456.43, ALogP 2.03, HBA 6, HBD 5, PSA 161.48, QED 0.33
Compound (SMILES): CCCn1c(=O)c2nc(C3C(C)(C)CCC3(C)C)[nH]c2n(CCC)c1=O
InChIKey: VUZQFNOFRAEGLN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor in guinea pig forebrain membranes using N6-[3H]cyclohexyladenosine as radioligand
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 360.5, ALogP 3.64, HBA 5, HBD 1, PSA 72.68, QED 0.88
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)c4cccc(C#N)c4)nc23)CC1
InChIKey: NOXKXEGQEYPIPO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 359.43, ALogP 3.5, HBA 4, HBD 2, PSA 84.81, QED 0.75
Compound (SMILES): O=C(NC1c2ccccc2C[C@H]1O)[C@H](OCc1cc(F)cc(F)c1)[C@H](O)[C@@H](O)[C@@H](OCc1cc(F)cc(F)c1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: JAPYKPCIFHRZGF-NFSPSGFISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against HIV-1 protease
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 724.7, ALogP 2.98, HBA 8, HBD 6, PSA 157.58, QED 0.12
Compound (SMILES): O=C(NC1c2ccccc2C[C@H]1O)[C@H](OCc1ccc(F)c(F)c1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(F)c(F)c1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: LQOYTFWXDYWAEL-NFSPSGFISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against HIV-1 protease
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 724.7, ALogP 2.98, HBA 8, HBD 6, PSA 157.58, QED 0.12
Compound (SMILES): CCCn1c(=O)[nH]c(=O)c2[nH]c(C3CCCC3)nc21
InChIKey: CSJQHPSSYYSCPO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor in guinea pig forebrain membranes using N6-[3H]cyclohexyladenosine as radioligand
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 262.31, ALogP 1.48, HBA 4, HBD 2, PSA 83.54, QED 0.88
Compound (SMILES): CCCn1c(=O)[nH]c(=O)c2[nH]c(C(C3CC3)C3CC3)nc21
InChIKey: AEWZPTKAJDLRTQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity carried out with [3H]cyclohexyladenosine in guinea pig forebrain membranes against adenosine A1 receptor
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 288.35, ALogP 1.73, HBA 4, HBD 2, PSA 83.54, QED 0.88
Compound (SMILES): [I-].[I-].c1ccc2c[n+](CCCCCC[n+]3ccc4ccccc4c3)ccc2c1
InChIKey: SKBWCVHLMBMJOF-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity for nicotinic acetylcholine receptor alpha4-beta2 was evaluated by its ability to inhibit [3H]NIC binding to rat brain membranes
Measurement: Ki = 17900 nM (pChEMBL 4.75)
Descriptors: MW 342.49, ALogP 4.83, HBA 0, HBD 0, PSA 7.76, QED 0.34
Compound (SMILES): C=CCN(Cc1ccc2nc(CO)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: QZCFNSMZIHOQQD-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Concentration required for in vitro inhibition of thymidylate synthase
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 494.5, ALogP 1.66, HBA 7, HBD 5, PSA 172.92, QED 0.23
Compound (SMILES): CC(C)CN(C(CCSCc1ccccc1)C(=O)NO)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: XOOXBIFEOHDRHE-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human matrix metalloprotease-1
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 528.7, ALogP 5.32, HBA 6, HBD 2, PSA 95.94, QED 0.18
Compound (SMILES): CC(C)CN(C(CCSCc1ccccc1)C(=O)NO)S(=O)(=O)c1ccc(Br)cc1
InChIKey: KCKFHONGIZWYTN-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human matrix metalloprotease-1
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 515.5, ALogP 4.29, HBA 5, HBD 2, PSA 86.71, QED 0.26
Compound (SMILES): Oc1cc2c(cc1O)[C@H]1c3cc(-c4ccccc4)ccc3CN[C@@H]1CC2
InChIKey: RMDMGQSKVJJQEX-NFBKMPQASA-N
Target: Adenylate cyclase type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q04400
Assay: Effective concentration as Adenylate cyclase activity was measured in rat homogenate
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 343.43, ALogP 4.31, HBA 3, HBD 3, PSA 52.49, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3[nH]cc(C4CCN(C)CC4)c3n2)cc1
InChIKey: VQGMYZTZXCOYRW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 348.45, ALogP 3.93, HBA 3, HBD 2, PSA 61.02, QED 0.75
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)nc23)CC1
InChIKey: JAYOKUDGYAUIEC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 379.42, ALogP 3.53, HBA 5, HBD 2, PSA 104.16, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NC(c2ccccc2)c2ccccc2)C(CCSCc2ccccc2)C(=O)NO)cc1
InChIKey: WHTRIFCXCJYQKX-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of human matrix metalloprotease-2
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 633.79, ALogP 4.79, HBA 7, HBD 3, PSA 125.04, QED 0.1
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)C4CC4)nc23)CC1
InChIKey: LVNGFTRMMWFHRF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 298.39, ALogP 2.72, HBA 3, HBD 2, PSA 61.02, QED 0.92
Compound (SMILES): Cn1c(=O)c2nc(C(C3CC3)C3CC3)[nH]c2n(C)c1=O
InChIKey: FQSRZOFSPJPYGZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity carried out with [3H]cyclohexyladenosine in guinea pig forebrain membranes against adenosine A1 receptor
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 274.32, ALogP 0.86, HBA 5, HBD 1, PSA 72.68, QED 0.9
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C(CCSCc2ccc(OCc3ccccc3)cc2)C(=O)NO)cc1
InChIKey: CQIQKDQFHVTTKM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of human matrix metalloprotease-2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 572.75, ALogP 5.12, HBA 7, HBD 2, PSA 105.17, QED 0.15
Compound (SMILES): CCc1ccc2c(c1)[C@@H]1c3cc(O)c(O)cc3CC[C@H]1NC2
InChIKey: CMTLMUAHYIMWAR-VQIMIIECSA-N
Target: Adenylate cyclase type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q04400
Assay: Effective concentration as Adenylate cyclase activity was measured in rat homogenate
Measurement: EC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 295.38, ALogP 3.21, HBA 3, HBD 3, PSA 52.49, QED 0.71
Compound (SMILES): Cc1ccc2c(c1)[C@@H]1c3cc(O)c(O)cc3CC[C@H]1NC2
InChIKey: DUJBUFXUMONRHW-CRAIPNDOSA-N
Target: Adenylate cyclase type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q04400
Assay: Effective concentration as Adenylate cyclase activity was measured in rat homogenate
Measurement: EC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 281.36, ALogP 2.96, HBA 3, HBD 3, PSA 52.49, QED 0.65
Compound (SMILES): Cc1ccc(-c2cn(C(C)(C)C)c3ncnc(N)c23)cc1
InChIKey: OQBMWXNUBYOSGY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibition of Src protein tyrosine kinase using the Scintillation proximity kinase assay.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 280.38, ALogP 3.74, HBA 4, HBD 1, PSA 56.73, QED 0.74
Compound (SMILES): CCN(Cc1ccc2nc(CO)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: LAESGVNRTUJYLC-IBGZPJMESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Concentration required for in vitro inhibition of thymidylate synthase
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 482.49, ALogP 1.49, HBA 7, HBD 5, PSA 172.92, QED 0.27
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)c4ccc(C#N)cc4)nc23)CC1
InChIKey: CDOSRLXPFHPFFJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 359.43, ALogP 3.5, HBA 4, HBD 2, PSA 84.81, QED 0.75
Compound (SMILES): CN(Cc1ccc2nc(CO)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: KYDGECOJEBVKCG-SFHVURJKSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Concentration required for in vitro inhibition of thymidylate synthase
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 468.47, ALogP 1.1, HBA 7, HBD 5, PSA 172.92, QED 0.29
Compound (SMILES): NC(N)=NCCC[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)c1ccccc1
InChIKey: GOZOOJYBIIQGLI-HRCADAONSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 388.47, ALogP -0.59, HBA 5, HBD 4, PSA 156.9, QED 0.19
Compound (SMILES): COc1c(O)ccc2c1C13CCN(CC4CC4)C(C2)[C@]1(O)CCC(=O)C3
InChIKey: QOEVQPWLYUDAHW-FBPXKMNZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: In vivo binding affinity was evaluated by measuring the ability to displace [3H]DAMGO radioligand binding from Opioid receptor mu 1 in guinea pig brain membranes
Measurement: Ki = 54.4 nM (pChEMBL 7.260000228881836)
Descriptors: MW 357.45, ALogP 2.16, HBA 5, HBD 2, PSA 70, QED 0.87
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)c4ccc(Cl)cc4Cl)nc23)CC1
InChIKey: QIDPSTINRHXLAQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 403.31, ALogP 4.93, HBA 3, HBD 2, PSA 61.02, QED 0.65
Compound (SMILES): [Br-].[Br-].c1ccc2c[n+](CCCCCCCCC[n+]3ccc4ccccc4c3)ccc2c1
InChIKey: DGMQDIYAUICBAP-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Lineweaver-Burk plot analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 384.57, ALogP 6, HBA 0, HBD 0, PSA 7.76, QED 0.23
Compound (SMILES): COc1cccc(-c2cn(-c3cccc(C(=O)Nc4ccc(C(P(=O)(O)O)P(=O)(O)O)cc4)c3)c3ncnc(N)c23)c1
InChIKey: CEUUJOBSKLTCBL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibition of Src protein tyrosine kinase using the Scintillation proximity kinase assay.
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 609.47, ALogP 4.28, HBA 8, HBD 6, PSA 210.12, QED 0.14
Compound (SMILES): COc1cccc(-c2cn(-c3ccc(C(=O)Nc4ccc(P(=O)(O)O)c(P(=O)(O)O)c4)cc3)c3ncnc(N)c23)c1
InChIKey: MIIXFTCWQXMGID-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibition of Src protein tyrosine kinase using the Scintillation proximity kinase assay.
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 595.45, ALogP 2.54, HBA 8, HBD 6, PSA 210.12, QED 0.15
Compound (SMILES): COc1cccc(-c2cn(-c3cccc(C(=O)Nc4ccc(P(=O)(O)O)c(P(=O)(O)O)c4)c3)c3ncnc(N)c23)c1
InChIKey: GLBBWJBFQWIPTQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibition of Src protein tyrosine kinase using the Scintillation proximity kinase assay.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 595.45, ALogP 2.54, HBA 8, HBD 6, PSA 210.12, QED 0.15
Compound (SMILES): O=c1c2cccnc2sn1-c1ccc(Br)cc1
InChIKey: CKQMTCNNSSCNHW-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of histone acetylase activity of human recombinant PCAF expressed in Escherichia coli using biotinylated oligopeptide sequences from histone H3 (1-21) substrate by In-vitro time-resolved fluorescence immunosorbent acetyltransferase assay
Measurement: IC50 = 4430 nM (pChEMBL 5.349999904632568)
Descriptors: MW 307.17, ALogP 3.21, HBA 4, HBD 0, PSA 34.89, QED 0.69
Compound (SMILES): COc1cc2ncnc(N3CCN(/C(S)=N\c4ccc([N+](=O)[O-])cc4)CC3)c2cc1OC
InChIKey: QXWQTYYQZHWOKY-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta phosphorylation
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 454.51, ALogP 3.29, HBA 8, HBD 1, PSA 106.22, QED 0.21
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)Nc4ccc(F)cc4)nc23)CC1
InChIKey: ZUEGCTDXCINXIG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 367.43, ALogP 4.16, HBA 3, HBD 3, PSA 73.05, QED 0.65
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)ccc[n+]2CCCCCCCCCCC[n+]1cccc2ccccc21
InChIKey: AGHYTYHVVBPCJJ-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity for nicotinic acetylcholine receptor alpha4-beta2 was evaluated by its ability to inhibit [3H]NIC binding to rat brain membranes
Measurement: Ki = 37800 nM (pChEMBL 4.420000076293945)
Descriptors: MW 412.62, ALogP 6.78, HBA 0, HBD 0, PSA 7.76, QED 0.18
Compound (SMILES): [I-].[I-].c1ccc2c(c1)ccc[n+]2CCCCCCCCCC[n+]1cccc2ccccc21
InChIKey: SRDURPKSZWLTCE-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity for nicotinic acetylcholine receptor alpha4-beta2 was evaluated by its ability to inhibit [3H]NIC binding to rat brain membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 398.59, ALogP 6.39, HBA 0, HBD 0, PSA 7.76, QED 0.2
Compound (SMILES): CN1CCC[C@H]1c1ccc[n+](CCCCCCCCCC[n+]2cccc([C@@H]3CCCN3C)c2)c1.[I-].[I-]
InChIKey: MPCPKEVLJBWMIX-ARDORAJISA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity for nicotinic acetylcholine receptor alpha4-beta2 was evaluated by its ability to inhibit [3H]NIC binding to rat brain membranes
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 464.74, ALogP 5.62, HBA 2, HBD 0, PSA 14.24, QED 0.28
Compound (SMILES): Cc1nc2ccc(CN(CC(N)=O)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c3)cc2c(=O)[nH]1
InChIKey: UWRYZPNTWHJNBA-IBGZPJMESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of partially purified thymidylate synthase (TS)
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 513.48, ALogP 0.91, HBA 7, HBD 5, PSA 195.78, QED 0.25
Compound (SMILES): Cc1nc2ccc(CN(CCN)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c3)cc2c(=O)[nH]1
InChIKey: QWRUEFVZDOSFGC-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of partially purified thymidylate synthase (TS)
Measurement: IC50 = 11720 nM (pChEMBL 4.929999828338623)
Descriptors: MW 499.5, ALogP 1.38, HBA 7, HBD 5, PSA 178.71, QED 0.26
Compound (SMILES): Cc1nc2ccc(CN(CCCO)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c3)cc2c(=O)[nH]1
InChIKey: HUNAHFSCHFYPCK-NRFANRHFSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of partially purified thymidylate synthase (TS)
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 514.51, ALogP 1.81, HBA 7, HBD 5, PSA 172.92, QED 0.24
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)c4cccs4)nc23)CC1
InChIKey: ZILUQQBNFFJRLB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 340.45, ALogP 3.69, HBA 4, HBD 2, PSA 61.02, QED 0.76
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)c4ccsc4)nc23)CC1
InChIKey: MFHQYQOIPCWNJA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 340.45, ALogP 3.69, HBA 4, HBD 2, PSA 61.02, QED 0.76
Compound (SMILES): O=C(O)CC[C@H](NC(=O)c1ccc(N(CCF)Cc2ccc3nc(CO)[nH]c(=O)c3c2)cc1)C(=O)O
InChIKey: LYMIAMXVRJHJGC-IBGZPJMESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Concentration required for in vitro inhibition of thymidylate synthase
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 500.48, ALogP 1.44, HBA 7, HBD 5, PSA 172.92, QED 0.25
Compound (SMILES): CCCCn1c(=O)c2nc(C34CC5CC(CC3C5)C4)[nH]c2n(CCCC)c1=O
InChIKey: HCNHZOGZOBKLPY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor in guinea pig forebrain membranes using N6-[3H]cyclohexyladenosine as radioligand
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 384.52, ALogP 3.56, HBA 5, HBD 1, PSA 72.68, QED 0.79
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)C4CCCCC4)nc23)CC1
InChIKey: XZPGIQSKRLUYSY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 340.47, ALogP 3.89, HBA 3, HBD 2, PSA 61.02, QED 0.89
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)C4CCCC4)nc23)CC1
InChIKey: ZWNFGXDUPNOZMG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 326.44, ALogP 3.5, HBA 3, HBD 2, PSA 61.02, QED 0.91
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)C4CCC4)nc23)CC1
InChIKey: CGNOEAKWDFGWNP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 312.42, ALogP 3.11, HBA 3, HBD 2, PSA 61.02, QED 0.92
Compound (SMILES): COc1cccc(-c2cn(-c3cccc(C(=O)NCCCP(=O)(O)CP(=O)(O)O)c3)c3ncnc(N)c23)c1
InChIKey: WPHZYJBOBGWCTR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibition of Src protein tyrosine kinase using the Scintillation proximity kinase assay.
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 559.46, ALogP 3.2, HBA 8, HBD 5, PSA 189.89, QED 0.14
Compound (SMILES): COc1cccc(-c2cn(-c3ccc(C(=O)Nc4ccc(C(P(=O)(O)O)P(=O)(O)O)cc4)cc3)c3ncnc(N)c23)c1
InChIKey: GUXOVNXSTZVJHP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibition of Src protein tyrosine kinase using the Scintillation proximity kinase assay.
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 609.47, ALogP 4.28, HBA 8, HBD 6, PSA 210.12, QED 0.14
Compound (SMILES): COc1cc2ncnc(N3CCN(/C(S)=N\c4ccccc4[N+](=O)[O-])CC3)c2cc1OC
InChIKey: USEZBMSGJKKYDN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta phosphorylation
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 454.51, ALogP 3.29, HBA 8, HBD 1, PSA 106.22, QED 0.21
Compound (SMILES): COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Nc5ccccc5)cc4)CC3)c2cc1OC
InChIKey: YNYNSVOKOUPRMN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta phosphorylation
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 484.56, ALogP 4.74, HBA 7, HBD 2, PSA 91.85, QED 0.41
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3[nH]cc(C4CCN(C)CC4)c3n2)c1
InChIKey: JZEMGYDWCXCAQQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 348.45, ALogP 3.93, HBA 3, HBD 2, PSA 61.02, QED 0.75
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NS(C)(=O)=O)nc23)CC1
InChIKey: OWQAKCJQWBWSAP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 308.41, ALogP 1.74, HBA 4, HBD 2, PSA 78.09, QED 0.91
Compound (SMILES): C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C.[Br-].[Br-]
InChIKey: HLXQFVXURMXRPU-UHFFFAOYSA-L
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1707, 1708 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 258.49, ALogP 3.52, HBA 0, HBD 0, PSA 0, QED 0.39
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCc1ccccc1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: LGMHHHCIIPHTFW-NREVGYPESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory constant against HIV-1 protease
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 735.93, ALogP 4.64, HBA 7, HBD 6, PSA 157.89, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCCc1ccccc1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: MMCXFUSHMZUVDZ-PLXHNDKISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory constant against HIV-1 protease
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 749.95, ALogP 4.68, HBA 7, HBD 6, PSA 157.89, QED 0.08
Compound (SMILES): CCCn1c(=O)c2nc(CC34CC5CC(CC(C5)C3)C4)[nH]c2n(CCC)c1=O
InChIKey: WMOOCJKZZKAZRT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor in guinea pig forebrain membranes using N6-[3H]cyclohexyladenosine as radioligand
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 384.52, ALogP 3.47, HBA 5, HBD 1, PSA 72.68, QED 0.83
Compound (SMILES): CCCCCCCC(=O)Nc1ccc2[nH]cc(C3CCN(C)CC3)c2n1
InChIKey: WXJVFUSXRRBQQK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 356.51, ALogP 4.67, HBA 3, HBD 2, PSA 61.02, QED 0.68
Compound (SMILES): COc1cc2ncnc(N3CCN(/C(S)=N\c4ccccc4Cl)CC3)c2cc1OC
InChIKey: STHRETZPJBYMSR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta phosphorylation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.96, ALogP 4.04, HBA 6, HBD 1, PSA 63.08, QED 0.37
Compound (SMILES): CN1CCC[C@H]1c1ccc[n+](CCCCCCCCCCC[n+]2cccc([C@@H]3CCCN3C)c2)c1.[Br-].[Br-]
InChIKey: YMWXFJKDJUQLBH-YBZGWEFGSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity for nicotinic acetylcholine receptor alpha4-beta2 was evaluated by its ability to inhibit [3H]NIC binding to rat brain membranes
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 478.77, ALogP 6.01, HBA 2, HBD 0, PSA 14.24, QED 0.24
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Nc3ccccc3)cc(C3CCOC3)c2c1
InChIKey: CDJBWPMAVJSWPS-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity towards Urokinase-type plasminogen activator (urokinase)
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 359.43, ALogP 3.88, HBA 3, HBD 3, PSA 88.2, QED 0.49
Compound (SMILES): Cc1ccc(-c2nn(CCCCOP(=O)(O)CP(=O)(O)O)c3ncnc(N)c23)cc1
InChIKey: FSWRIMHLHGSSQW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibition of Src protein tyrosine kinase using the Scintillation proximity kinase assay.
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 455.35, ALogP 2.5, HBA 8, HBD 4, PSA 173.68, QED 0.28
Compound (SMILES): Cc1ccc2c(c1)CN[C@@H]1CCc3cc(O)c(O)cc3[C@@H]21
InChIKey: MOAVPJVJZOZOSE-CRAIPNDOSA-N
Target: Adenylate cyclase type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q04400
Assay: Effective concentration as Adenylate cyclase activity was measured in rat homogenate
Measurement: EC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 281.36, ALogP 2.96, HBA 3, HBD 3, PSA 52.49, QED 0.65
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NS(=O)(=O)c4ccc(F)cc4)nc23)CC1
InChIKey: MIOFBYAUBLTWKU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 388.47, ALogP 3.31, HBA 4, HBD 2, PSA 78.09, QED 0.72
Compound (SMILES): CC(=O)CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: DGXVTJUIIXAVRK-NRFANRHFSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Concentration required for in vitro inhibition of thymidylate synthase
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 494.5, ALogP 1.87, HBA 7, HBD 4, PSA 169.76, QED 0.31
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)ccc[n+]2CCCCCCCCC[n+]1cccc2ccccc21
InChIKey: MELXFZCPTHLTNJ-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity for nicotinic acetylcholine receptor alpha4-beta2 was evaluated by its ability to inhibit [3H]NIC binding to rat brain membranes
Measurement: Ki = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 384.57, ALogP 6, HBA 0, HBD 0, PSA 7.76, QED 0.23
Compound (SMILES): COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccc([N+](=O)[O-])cc5)cc4)CC3)c2cc1OC
InChIKey: CUSJDZQXEFLELD-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta phosphorylation
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 530.54, ALogP 4.7, HBA 9, HBD 1, PSA 132.19, QED 0.27
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N)c1ccc2ccccc2c1
InChIKey: YSHIHBNJUPKMRT-RJGXRXQPSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human Prothrombin
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 538.65, ALogP 2.13, HBA 6, HBD 4, PSA 169.21, QED 0.16
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N)c1cccc2ccccc12
InChIKey: PLAJAOHXCUUQEL-AJSBUHFISA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human Prothrombin
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 538.65, ALogP 2.13, HBA 6, HBD 4, PSA 169.21, QED 0.16
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N)c1cccc(C(F)(F)F)c1
InChIKey: KRCPVLWZQMKRME-GBESFXJTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human Prothrombin
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 556.59, ALogP 2, HBA 6, HBD 4, PSA 169.21, QED 0.15
Compound (SMILES): Oc1ccc2c(c1)[C@@H]1c3cc(O)c(O)cc3CC[C@H]1NC2
InChIKey: CHIBSDMOHJPZGC-RHSMWYFYSA-N
Target: Adenylate cyclase type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q04400
Assay: Effective concentration as Adenylate cyclase activity was measured in rat homogenate
Measurement: EC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 283.33, ALogP 2.35, HBA 4, HBD 4, PSA 72.72, QED 0.56
Compound (SMILES): Oc1ccc2c(c1)CN[C@@H]1CCc3cc(O)c(O)cc3[C@@H]21
InChIKey: MUAVMRKFQDKLEB-RHSMWYFYSA-N
Target: Adenylate cyclase type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q04400
Assay: Effective concentration as Adenylate cyclase activity was measured in rat homogenate
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 283.33, ALogP 2.35, HBA 4, HBD 4, PSA 72.72, QED 0.56
Compound (SMILES): CNC(=O)Nc1ccc2[nH]cc(C3CCN(C)CC3)c2n1
InChIKey: OPIDMBKDLIZFRZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 287.37, ALogP 2.12, HBA 3, HBD 3, PSA 73.05, QED 0.79
Compound (SMILES): CCn1c(=O)c2nc(C34CC5CC(CC3C5)C4)[nH]c2n(CC)c1=O
InChIKey: AGPFTBRVGPRNQR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor in guinea pig forebrain membranes using N6-[3H]cyclohexyladenosine as radioligand
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 328.42, ALogP 2, HBA 5, HBD 1, PSA 72.68, QED 0.94
Compound (SMILES): Cc1cc(O)c(C)c2sc(NCc3cccnc3)nc12
InChIKey: WNYIJFWJLXADJB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against the production of leukotriene B4 (LTB4) in glycogen-induced peritoneal cells of rat
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 285.37, ALogP 3.63, HBA 5, HBD 2, PSA 58.04, QED 0.77
Compound (SMILES): CNc1nc2c(Cc3cccnc3)c(C)c(O)c(C)c2s1
InChIKey: IONAQTGMWFXHIX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against the production of leukotriene B4 (LTB4) in glycogen-induced peritoneal cells of rat
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 299.4, ALogP 3.65, HBA 5, HBD 2, PSA 58.04, QED 0.77
Compound (SMILES): COc1c(O)ccc2c1C13CCN(CC4CC4)C(C2)[C@]1(OC)CCC(=O)C3
InChIKey: HHLFEKGPFKSEJX-FQUBMZHMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity was evaluated by measuring the ability to displace [3H]DAMGO radioligand binding from Opioid receptor mu 1 in guinea pig brain membranes
Measurement: Ki = 6.15 nM (pChEMBL 8.210000038146973)
Descriptors: MW 371.48, ALogP 2.82, HBA 5, HBD 1, PSA 59, QED 0.88
Compound (SMILES): C[N+](C)(C)CCCCCC[N+](C)(C)C.[Cl-].[Cl-]
InChIKey: PYIHTIJNCRKDBV-UHFFFAOYSA-L
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1707, 1708 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 202.39, ALogP 1.96, HBA 0, HBD 0, PSA 0, QED 0.44
Compound (SMILES): Cc1nc2ccc(CN(CC#N)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c3)cc2c(=O)[nH]1
InChIKey: ALKAIHQLNXLYFB-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of partially purified thymidylate synthase (TS)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 495.47, ALogP 1.95, HBA 7, HBD 4, PSA 176.48, QED 0.31
Compound (SMILES): COc1cc2ncnc(N3CCN(/C(S)=N\c4ccc(SC)cc4)CC3)c2cc1OC
InChIKey: HKQHVUPILPDWJA-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta phosphorylation
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 455.61, ALogP 4.11, HBA 7, HBD 1, PSA 63.08, QED 0.27
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NCC2CCCCC2)C(CCSCc2ccccc2)C(=O)NO)cc1
InChIKey: ZUICQLWFCKUDMO-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of human matrix metalloprotease-2
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 563.74, ALogP 3.58, HBA 7, HBD 3, PSA 125.04, QED 0.18
Compound (SMILES): Cn1c(=O)c2nc(C34CC5CC(CC3C5)C4)[nH]c2n(C)c1=O
InChIKey: JNILKZBFDIKTIT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor in guinea pig forebrain membranes using N6-[3H]cyclohexyladenosine as radioligand
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 300.36, ALogP 1.04, HBA 5, HBD 1, PSA 72.68, QED 0.85