lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)CCNC(=O)C(CCC(=O)O)NC(=O)c1cccc(Cl)c1Cl
InChIKey: UDCLQTAISUBDFD-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125I](BH)-CCK-8 binding to cholecystokinin type A receptor in rat pancreatic acini; Inactive
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.31, ALogP 3.51, HBA 3, HBD 3, PSA 95.5, QED 0.62
Compound (SMILES): CCc1nc(CCCCCCC(=O)c2ccccc2)n2nc(Cl)ccc12
InChIKey: HYXAKSPXUBIKLK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory concentration against reverse transcriptase of HIV-1 (RT)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 369.9, ALogP 5.32, HBA 4, HBD 0, PSA 47.26, QED 0.38
Compound (SMILES): CC(C)(C)CCNC(=O)C(CCC(=O)O)NC(=O)c1ccccc1
InChIKey: JZBNONDMUCTZLW-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125I](BH)-CCK-8 binding to cholecystokinin type A receptor in rat pancreatic acini; Inactive
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.42, ALogP 2.2, HBA 3, HBD 3, PSA 95.5, QED 0.68
Compound (SMILES): Cc1nc(CCCCCCC(O)c2ccccc2)n2nc(Cl)ccc12
InChIKey: GLBSNDUVYMWILA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory concentration against reverse transcriptase of HIV-1 (RT)
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 357.89, ALogP 4.92, HBA 4, HBD 1, PSA 50.42, QED 0.58
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nc(O)c3cccc(O)c3n2)cc1
InChIKey: FKPMZNSEGYFIDN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS-1 (unknown origin) using histone as substrate incubated for 30 mins by colorimetric assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 283.24, ALogP 2.62, HBA 6, HBD 2, PSA 109.38, QED 0.55
Compound (SMILES): COC(=O)c1ccc(-c2nc(O)c3cccc(C)c3n2)cc1
InChIKey: INIBNMGTPXJURH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P11103
Assay: Inhibition of the DNA repair Poly (ADP-ribose) polymerase 1, in permeabilised L1210 murine leukemia cells
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 294.31, ALogP 3.1, HBA 5, HBD 1, PSA 72.31, QED 0.74
Compound (SMILES): CCCc1nc2cccc(CCCNC(=O)NCC)c2o1
InChIKey: ZRORBDDBGXNEEC-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity against human Melatonin receptor type 1A by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 289.38, ALogP 3.03, HBA 3, HBD 2, PSA 67.16, QED 0.77
Compound (SMILES): CC(C)c1nn(Cc2ccccc2)c(-c2ccc(F)cc2)c1CC[C@H]1C[C@H](O)CC(=O)O1
InChIKey: SFTVYVGIXNZCEX-VXKWHMMOSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibitory activity against HMG-CoA reductase by employing a crude liver homogenate derived from rats fed a chow diet containing 5% cholestyramine
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 436.53, ALogP 4.86, HBA 5, HBD 1, PSA 64.35, QED 0.54
Compound (SMILES): C=C(c1c(C(C)C)nn(-c2ccccc2)c1-c1ccc(F)cc1)[C@H]1C[C@H](O)CC(=O)O1
InChIKey: YQXVZSSJYRTNCJ-LEWJYISDSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibitory activity against HMG-CoA reductase by employing a crude liver homogenate derived from rats fed a chow diet containing 5% cholestyramine
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 420.48, ALogP 4.88, HBA 5, HBD 1, PSA 64.35, QED 0.6
Compound (SMILES): CO[C@@H]1CC(=O)O[C@@H](CCc2c(C(C)C)nn(-c3ccccc3)c2-c2ccc(F)cc2)C1
InChIKey: LTYDXOIVNZIRJH-VXKWHMMOSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibitory activity against HMG-CoA reductase by employing a crude liver homogenate derived from rats fed a chow diet containing 5% cholestyramine
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 436.53, ALogP 5.46, HBA 5, HBD 0, PSA 53.35, QED 0.46
Compound (SMILES): Cc1cccc(Nc2cc(O)nc(O)n2)c1C
InChIKey: KERORBSHJQVAQD-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 231.25, ALogP 2.25, HBA 5, HBD 3, PSA 78.27, QED 0.74
Compound (SMILES): Cc1cccc(C(=O)NC(CCC(=O)O)C(=O)NN2CCC3(CCCC3)CC2)c1
InChIKey: KBQDKMLIIJGYBN-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Concentration required to inhibit by 50% specific binding of [125I](BH)-CCK-8 to cholecystokinin type A receptor in rat pancreatic acini
Measurement: IC50 = 67500 nM (pChEMBL 4.170000076293945)
Descriptors: MW 401.51, ALogP 2.65, HBA 4, HBD 3, PSA 98.74, QED 0.65
Compound (SMILES): O=C(O)CCC(NC(=O)c1cccc(Cl)c1Cl)C(=O)NN1CCC2(CCCC2)CC1
InChIKey: SFBNPUBVYYYUEY-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Concentration required to inhibit by 50% specific binding of [125I](BH)-CCK-8 to cholecystokinin type A receptor in rat pancreatic acini
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 456.37, ALogP 3.64, HBA 4, HBD 3, PSA 98.74, QED 0.58
Compound (SMILES): Cc1cccc2c1C1(C34C[C@H]5C(=O)N[C@@H](Cc6ccccc6)C(=O)N5[C@H]3Nc3ccccc34)C[C@H]3C(=O)N[C@@H](Cc4ccccc4)C(=O)N3[C@H]1N2
InChIKey: BBOVGJPWQAJNJG-ROOYGRKUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonistic activity against Tachykinin receptor 1
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 678.79, ALogP 3.36, HBA 6, HBD 4, PSA 122.88, QED 0.26
Compound (SMILES): CC(C)c1nn(-c2ccccc2)c(-c2ccc(F)cc2)c1CC[C@@H]1C[C@H](O)CC(=O)O1
InChIKey: GTJZNUCKMJCREJ-LEWJYISDSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibitory activity against HMG-CoA reductase by employing a crude liver homogenate derived from rats fed a chow diet containing 5% cholestyramine
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 422.5, ALogP 4.8, HBA 5, HBD 1, PSA 64.35, QED 0.58
Compound (SMILES): Cc1nc(CCCCCCCc2ccccc2)n2nc(Cl)ccc12
InChIKey: UJFJCVRFWFUVBF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory concentration against reverse transcriptase of HIV-1 (RT)
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 341.89, ALogP 5.43, HBA 3, HBD 0, PSA 30.19, QED 0.51
Compound (SMILES): CC(C)c1nn(-c2ccccc2)c(-c2ccc(F)cc2)c1CCC1CC(=O)CC(=O)O1
InChIKey: FLLTWRLSCMMDTF-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibitory activity against HMG-CoA reductase by employing a crude liver homogenate derived from rats fed a chow diet containing 5% cholestyramine
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 420.48, ALogP 5.01, HBA 5, HBD 0, PSA 61.19, QED 0.42
Compound (SMILES): O=C(NC1CCCCC1)c1cc(Oc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)ccc1O
InChIKey: ZTEALGGSHRFOOF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibitory activity against [125I]T3 binding to human TRbeta1 receptor
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 491.33, ALogP 3.79, HBA 7, HBD 3, PSA 126.31, QED 0.5
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C#N)C1c1cccc(NC(=O)NCCCN2CCN(c3ccccc3OC)CC2)c1
InChIKey: YSQXKOBFHRYYRE-SJCQXOIGSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibition of binding of [125I]PYY radioligand to human neuropeptide Y1 receptor in SK-N-MC cell membrane
Measurement: Ki = 684 nM (pChEMBL 6.170000076293945)
Descriptors: MW 558.68, ALogP 4.8, HBA 8, HBD 3, PSA 122.45, QED 0.3
Compound (SMILES): Cc1nc(CCCCCCC(=O)c2ccccc2)n2nc(-n3nccn3)ccc12
InChIKey: VQAWGIRLFGZPRW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory concentration against reverse transcriptase of HIV-1 (RT)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 388.48, ALogP 3.99, HBA 7, HBD 0, PSA 77.97, QED 0.32
Compound (SMILES): NC(=O)c1cccc(Cl)c1
InChIKey: MJTGQALMWUUPQM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: The compound was tested for poly(ADP-ribose)-polymerase (PARP) inhibition
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 155.58, ALogP 1.44, HBA 1, HBD 1, PSA 43.09, QED 0.66
Compound (SMILES): N#Cc1cccc(C(=O)NC(CCC(=O)O)C(=O)NN2CCC3(CCCC3)CC2)c1
InChIKey: GVVCYJKIADWTDO-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Concentration required to inhibit by 50% specific binding of [125I](BH)-CCK-8 to cholecystokinin type A receptor in rat pancreatic acini
Measurement: IC50 = 93500 nM (pChEMBL 4.03000020980835)
Descriptors: MW 412.49, ALogP 2.21, HBA 5, HBD 3, PSA 122.53, QED 0.63
Compound (SMILES): CCCCCC#Cc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@@H](CO)C[C@@H]21
InChIKey: QXJZZVMFLAPZTA-GUDVDZBRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Compound was evaluated for its ability to displace specifically bound [3H]CP-55940 from a Cannabinoid receptor 1 enriched rat brain microsome preparation.
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 356.51, ALogP 4.99, HBA 3, HBD 2, PSA 49.69, QED 0.59
Compound (SMILES): Oc1cc(Nc2cccc3ccccc23)nc(O)n1
InChIKey: MBZFANWCRWUDIY-UHFFFAOYSA-N
Target: DNA topoisomerase 3 (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P96583
Assay: Inhibition against Bacillus subtilis DNA topoisomerase III (wild type)
Measurement: Ki = 82600 nM (pChEMBL 4.079999923706055)
Descriptors: MW 253.26, ALogP 2.78, HBA 5, HBD 3, PSA 78.27, QED 0.65
Compound (SMILES): O=C(CCCCCCc1ncc2ccc(Cl)nn12)c1ccccc1
InChIKey: FGXZTMAMZBMESH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory concentration against reverse transcriptase of HIV-1 (RT)
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 341.84, ALogP 4.76, HBA 4, HBD 0, PSA 47.26, QED 0.44
Compound (SMILES): CCc1cc(NCc2nc3cc4ccccc4cc3o2)c(O)nc1C
InChIKey: YRBDIKOYTPKETQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro HIV-1 RT inhibitory activity using rC.dG as template-primer
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 333.39, ALogP 4.56, HBA 5, HBD 2, PSA 71.18, QED 0.57
Compound (SMILES): CCCC(=O)NCCCc1cccc2nc(C(C)C)oc12
InChIKey: HBUJVGICGNIWSD-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity against human Melatonin receptor type 1A by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 288.39, ALogP 3.8, HBA 3, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): CCC(=O)NCCCc1cccc2nc(C(C)C)oc12
InChIKey: VIFPZQKUYQZICI-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity against human Melatonin receptor type 1A by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 274.36, ALogP 3.41, HBA 3, HBD 1, PSA 55.13, QED 0.82
Compound (SMILES): CC(=O)NCCCc1cccc2nc(C(C)C)oc12
InChIKey: SPRQEEHLUVNKPP-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity against human Melatonin receptor type 1A by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 260.34, ALogP 3.02, HBA 3, HBD 1, PSA 55.13, QED 0.84
Compound (SMILES): O=C1[C@@H]2C[C@]3(Cc4cc([N+](=O)[O-])ccc4O)c4ccccc4N[C@@H]3N2C(=O)[C@H](Cc2ccccc2)N1Cc1cc([N+](=O)[O-])ccc1O
InChIKey: UKEWSTWBIQOCHZ-WCISARMNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonistic activity against Tachykinin receptor 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 635.63, ALogP 4.4, HBA 9, HBD 3, PSA 179.39, QED 0.19
Compound (SMILES): O=C(NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1)Nc1cccc(C(F)(F)F)c1
InChIKey: BRPKVWBIDATEPI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against human Chemokine receptor type 1 expressed in chinese hamster ovary cells
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 636.16, ALogP 8.23, HBA 3, HBD 3, PSA 64.6, QED 0.16
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC
InChIKey: ONDYWLYRHWHMDH-UWNKZCSISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against purified HIV-1 protease expressed in Escherichia coli in sensitive fluorometric assay
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 742.83, ALogP 1.24, HBA 10, HBD 8, PSA 215.78, QED 0.07
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: OYHGHUUKXDXKCF-UWNKZCSISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against purified HIV-1 protease expressed in Escherichia coli in sensitive fluorometric assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 710.83, ALogP 1.83, HBA 8, HBD 6, PSA 175.32, QED 0.09
Compound (SMILES): COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)c2cc1OCCN1CCOCC1
InChIKey: SMTGPWYIMAZLPQ-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 in MG63 cells in the absence of plasma
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 594.71, ALogP 3.51, HBA 10, HBD 1, PSA 110.75, QED 0.31
Compound (SMILES): Cc1cc(C)cc(C(=O)NC(CCC(=O)O)C(=O)NN2CCC3(CCCC3)CC2)c1
InChIKey: RIHZXPOECAUMHC-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Concentration required to inhibit by 50% specific binding of [125I](BH)-CCK-8 to cholecystokinin type A receptor in rat pancreatic acini
Measurement: IC50 = 48200 nM (pChEMBL 4.320000171661377)
Descriptors: MW 415.53, ALogP 2.95, HBA 4, HBD 3, PSA 98.74, QED 0.64
Compound (SMILES): CCc1cccc(C(=O)NC(CCC(=O)O)C(=O)NN2CCC3(CCCC3)CC2)c1
InChIKey: SQXFHXNTBVZDLU-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Concentration required to inhibit by 50% specific binding of [125I](BH)-CCK-8 to cholecystokinin type A receptor in rat pancreatic acini
Measurement: IC50 = 72200 nM (pChEMBL 4.139999866485596)
Descriptors: MW 415.53, ALogP 2.9, HBA 4, HBD 3, PSA 98.74, QED 0.61
Compound (SMILES): Cc1nc(CCCCCCCC(=O)c2ccccc2)n2nc(Cl)ccc12
InChIKey: LUZTZWZALDFPQR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory concentration against reverse transcriptase of HIV-1 (RT)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 369.9, ALogP 5.46, HBA 4, HBD 0, PSA 47.26, QED 0.37
Compound (SMILES): Cc1nc(CCCCCOCc2ccccc2)n2nc(Cl)ccc12
InChIKey: DOKROGQKYMZEBP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory concentration against reverse transcriptase of HIV-1 (RT)
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 343.86, ALogP 4.62, HBA 4, HBD 0, PSA 39.42, QED 0.56
Compound (SMILES): Cc1cccc2c(O)nc(-c3ccc(N)cc3)nc12
InChIKey: RFMIZKCQNUDSTO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P11103
Assay: Inhibition of the DNA repair Poly (ADP-ribose) polymerase 1, in permeabilised L1210 murine leukemia cells
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 251.29, ALogP 2.89, HBA 4, HBD 2, PSA 72.03, QED 0.65
Compound (SMILES): COc1ccc(-c2nc(O)c3cccc(OC)c3n2)cc1
InChIKey: QUWZBGKVPVWAEZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using histone as substrate incubated for 1 hr by chemiluminescence assay
Measurement: IC50 = 1244 nM (pChEMBL 5.909999847412109)
Descriptors: MW 282.3, ALogP 3.02, HBA 5, HBD 1, PSA 64.47, QED 0.8
Compound (SMILES): CC(C)c1nn(-c2cccc3ccccc23)c(-c2ccc(F)cc2)c1CC[C@H]1C[C@H](O)CC(=O)O1
InChIKey: GYYJFSUCOWTMHG-GOTSBHOMSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibitory activity against HMG-CoA reductase by employing a crude liver homogenate derived from rats fed a chow diet containing 5% cholestyramine
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 472.56, ALogP 5.95, HBA 5, HBD 1, PSA 64.35, QED 0.35
Compound (SMILES): COc1ccc(-c2nc(O)c3cccc(C)c3n2)cc1
InChIKey: HTLUBFSSIMOABR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P11103
Assay: Inhibition of the DNA repair Poly (ADP-ribose) polymerase 1, in permeabilised L1210 murine leukemia cells
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 266.3, ALogP 3.32, HBA 4, HBD 1, PSA 55.24, QED 0.77
Compound (SMILES): Cc1nc(CCCCCC(=O)c2ccccc2)n2nc(Cl)ccc12
InChIKey: DSOSMCKHPXFBDM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory concentration against reverse transcriptase of HIV-1 (RT)
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 341.84, ALogP 4.68, HBA 4, HBD 0, PSA 47.26, QED 0.46
Compound (SMILES): Cc1nc(CCCCCCC(=O)c2ccccc2)n2nc(Cl)ccc12
InChIKey: IBKVKGUXDNYYIR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory concentration against reverse transcriptase of HIV-1 (RT)
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 355.87, ALogP 5.07, HBA 4, HBD 0, PSA 47.26, QED 0.42
Compound (SMILES): Cc1nc(CCCCCCC(=O)c2ccccc2)n2ncccc12
InChIKey: UYVZAULSXBXGKE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory concentration against reverse transcriptase of HIV-1 (RT)
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 321.42, ALogP 4.41, HBA 4, HBD 0, PSA 47.26, QED 0.46
Compound (SMILES): Cc1cccc2c(O)nc(-c3ccc(C#N)cc3)nc12
InChIKey: MFIZFYJWEMFDOF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P11103
Assay: Inhibition of the DNA repair Poly (ADP-ribose) polymerase 1, in permeabilised L1210 murine leukemia cells
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 261.28, ALogP 3.18, HBA 4, HBD 1, PSA 69.8, QED 0.73
Compound (SMILES): COc1cccc2c(O)nc(-c3ccc(C(F)(F)F)cc3)nc12
InChIKey: PFWLEODBNCMHGH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS-1 (unknown origin) using histone as substrate incubated for 30 mins by colorimetric assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 320.27, ALogP 4.03, HBA 4, HBD 1, PSA 55.24, QED 0.77
Compound (SMILES): O=[N+]([O-])/C=C(\Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)Nc1cccc2ccccc12
InChIKey: NZUWGBRHIBWJBZ-GUKAZZPRSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro efficacy at human beta-3 adrenergic receptor.
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 469.55, ALogP 4.7, HBA 7, HBD 4, PSA 112.35, QED 0.14
Compound (SMILES): FC(F)(F)c1ccc(OCCc2c[nH]cn2)cc1
InChIKey: OGGLOOJVGQHACX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Rat Histamine H3 receptor antagonism determined by [K+] - evoked depolarization-induced release of [3H]histamine from rat cerebral cortex synaptosomes
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 256.23, ALogP 3.05, HBA 2, HBD 1, PSA 37.91, QED 0.91
Compound (SMILES): O=[N+]([O-])/C=C(\Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)Nc1ccc2ccccc2c1
InChIKey: VOWKYZCTICWKQD-GUKAZZPRSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro efficacy at human beta-3 adrenergic receptor.
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 469.55, ALogP 4.7, HBA 7, HBD 4, PSA 112.35, QED 0.14
Compound (SMILES): O=C(NCCN1CCCCC1)Nc1ccccc1CN1CCC(Cc2ccccc2)CC1
InChIKey: VGQGKHAETPMUNJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against human Chemokine receptor type 1 expressed in chinese hamster ovary cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 434.63, ALogP 4.75, HBA 3, HBD 2, PSA 47.61, QED 0.63
Compound (SMILES): Nc1cc(Cl)nc(SCC2=CCCc3ccccc32)n1
InChIKey: SOEZDSNYOSVNHO-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 (wild type)
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 303.82, ALogP 3.83, HBA 4, HBD 1, PSA 51.8, QED 0.53
Compound (SMILES): CCCCC/C=C\c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@@H](CO)C[C@@H]21
InChIKey: NJIKRWBGUIYKJM-FORFBYLSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Compound was evaluated for its ability to displace specifically bound [3H]CP-55940 from a Cannabinoid receptor 1 enriched rat brain microsome preparation.
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 358.52, ALogP 5.65, HBA 3, HBD 2, PSA 49.69, QED 0.65
Compound (SMILES): CCc1cc(NCC2CCCc3ccccc32)c(O)nc1C
InChIKey: XINJGTOSLOQLTB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro HIV-1 RT inhibitory activity using rC.dG as template-primer
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 296.41, ALogP 4.19, HBA 3, HBD 2, PSA 45.15, QED 0.89
Compound (SMILES): O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@H]1C[C@@]1(O)c3ccccc3N[C@@H]21
InChIKey: QFUWWFVUUNGOMO-CPLUKWAASA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonistic activity against Tachykinin receptor 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.39, ALogP 0.97, HBA 4, HBD 3, PSA 81.67, QED 0.75
Compound (SMILES): CCc1cc(NCc2cc3ccccc3[nH]2)c(O)nc1C
InChIKey: VCPHEGVOZZVDIX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro HIV-1 RT inhibitory activity using rC.dG as template-primer
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 281.36, ALogP 3.75, HBA 3, HBD 3, PSA 60.94, QED 0.68
Compound (SMILES): CCc1cc(NCc2nc3c(ccc4ccccc43)o2)c(O)nc1C
InChIKey: OHFNQWZCGNAKRP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro HIV-1 RT inhibitory activity using rC.dG as template-primer
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 333.39, ALogP 4.56, HBA 5, HBD 2, PSA 71.18, QED 0.57
Compound (SMILES): COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)c2cc1OCCN1CCOCC1
InChIKey: MWBRXJIAAQIWRN-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 in MG63 cells in the absence of plasma
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 561.64, ALogP 2.59, HBA 10, HBD 1, PSA 125.31, QED 0.37
Compound (SMILES): CCCc1nc2cccc(CCCNC(=O)C3CC3)c2o1
InChIKey: HKXYFPAPBQCFGI-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity against human Melatonin receptor type 1A by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 286.38, ALogP 3.24, HBA 3, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): CCCc1nc2cccc(CCCNC(=O)C(C)C)c2o1
InChIKey: BEQGDFNQWJVWGJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity against human Melatonin receptor type 1A by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 288.39, ALogP 3.49, HBA 3, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)c2cc1OC
InChIKey: IZVDXKIUMGJIMC-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 in MG63 cells in the absence of plasma
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 495.58, ALogP 3.8, HBA 8, HBD 1, PSA 98.28, QED 0.45
Compound (SMILES): Cc1nc(CCCCCOC(=O)C2CCCC2)n2nc(Cl)ccc12
InChIKey: YLDQBQUCINBNBG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory concentration against reverse transcriptase of HIV-1 (RT)
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 349.86, ALogP 4.14, HBA 5, HBD 0, PSA 56.49, QED 0.56
Compound (SMILES): Nc1cc(C(F)(F)F)nc(SCc2ccc3ccccc3c2)n1
InChIKey: OHJJJXKRCBKRQV-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 (wild type)
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 335.35, ALogP 4.52, HBA 4, HBD 1, PSA 51.8, QED 0.56
Compound (SMILES): COCCOc1ccc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2c1
InChIKey: IDJDSLNTPQPCHI-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 in MG63 cells in the absence of plasma
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 432.48, ALogP 2.88, HBA 7, HBD 1, PSA 103.61, QED 0.6
Compound (SMILES): COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)c2cc1OC
InChIKey: AJYMYKJMGGNMHX-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 in MG63 cells in the absence of plasma
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 462.51, ALogP 2.89, HBA 8, HBD 1, PSA 112.84, QED 0.53
Compound (SMILES): COc1cccc2c(O)nc(-c3ccc(C#N)cc3)nc12
InChIKey: NRHBAZUXKYNQEX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P11103
Assay: Inhibition of the DNA repair Poly (ADP-ribose) polymerase 1, in permeabilised L1210 murine leukemia cells
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 277.28, ALogP 2.88, HBA 5, HBD 1, PSA 79.03, QED 0.78
Compound (SMILES): COCCOc1ccc2c(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)ncnc2c1
InChIKey: QMHCAQOWKYLXNZ-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 in MG63 cells in the absence of plasma
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 499.57, ALogP 4.8, HBA 7, HBD 1, PSA 89.05, QED 0.35
Compound (SMILES): COc1ccc(N)cc1C[C@@]12C[C@H]3C(=O)N[C@@H](Cc4ccccc4)C(=O)N3[C@@H]1Nc1ccccc12
InChIKey: HQHFIEUYQAJYLY-GOUQPXDXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonistic activity against Tachykinin receptor 1
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 468.56, ALogP 2.85, HBA 5, HBD 3, PSA 96.69, QED 0.5
Compound (SMILES): Fc1c(F)c(F)c(OCCc2c[nH]cn2)c(F)c1F
InChIKey: ITNXJXSYNIJKHT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Rat Histamine H3 receptor antagonism determined by [K+] - evoked depolarization-induced release of [3H]histamine from rat cerebral cortex synaptosomes
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 278.18, ALogP 2.73, HBA 2, HBD 1, PSA 37.91, QED 0.53
Compound (SMILES): C1=C(c2ccco2)C2CCN1CC2
InChIKey: HNQCDUJRXDPLHW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity for muscarinic acetylcholine receptor M1 by measuring displacement of [3H]QNB from guinea pig cerebral cortex
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 175.23, ALogP 2.35, HBA 2, HBD 0, PSA 16.38, QED 0.65
Compound (SMILES): N#CN/C(=N\c1ccc2c(c1)CCN2c1nc(-c2ccc(OC(F)(F)F)cc2)cs1)Nc1ccc2cc(CCNC[C@H](O)c3cccnc3)ccc2c1
InChIKey: OTMMZIIJTQUBGL-BHVANESWSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro efficacy at human beta-3 adrenergic receptor.
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 734.81, ALogP 7.99, HBA 9, HBD 4, PSA 130.72, QED 0.03
Compound (SMILES): N#CN/C(=N\c1cccc2c1CCN2c1nc(-c2ccc(OC(F)(F)F)cc2)cs1)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: DGNXRGYPMUMLEU-YTTGMZPUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro efficacy at human beta-3 adrenergic receptor.
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 684.75, ALogP 6.83, HBA 9, HBD 4, PSA 130.72, QED 0.04
Compound (SMILES): CCCCCCCCc1csc(N2CCc3c(N/C(=N/c4ccc(CCNC[C@H](O)c5cccnc5)cc4)NC#N)cccc32)n1
InChIKey: BJCLVBBSAUATBV-UMSFTDKQSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro efficacy at human beta-3 adrenergic receptor.
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 636.87, ALogP 7.17, HBA 8, HBD 4, PSA 121.49, QED 0.03
Compound (SMILES): COc1cccc(CSc2nc(N)cc(Cl)n2)c1
InChIKey: UNDHAVDDZLESST-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 (wild type)
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 281.77, ALogP 3.01, HBA 5, HBD 1, PSA 61.03, QED 0.53
Compound (SMILES): O=C(c1cc(Oc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)ccc1O)N1CCCCC1
InChIKey: KQTUYIZQBZEKGQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Binding affinity to thyroid receptor beta
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 477.3, ALogP 3.35, HBA 7, HBD 2, PSA 117.52, QED 0.6
Compound (SMILES): O=[N+]([O-])/C=C(\Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)Nc1cc(Cl)cc(Cl)c1
InChIKey: OBVHQMJHGUUIPF-GQBVICOWSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro efficacy at human beta-3 adrenergic receptor.
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 488.38, ALogP 4.85, HBA 7, HBD 4, PSA 112.35, QED 0.17
Compound (SMILES): Nc1cc(Cl)nc(SC/C=C/c2ccccc2)n1
InChIKey: YGSYQZYLTRZBAS-QPJJXVBHSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase (wild type)
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 277.78, ALogP 3.52, HBA 4, HBD 1, PSA 51.8, QED 0.53
Compound (SMILES): COc1ccc(NC(=O)NCC(CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)(c2ccccc2)c2ccccc2)cc1
InChIKey: NTCHDYONCQSCJY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against human Chemokine receptor type 1 expressed in chinese hamster ovary cells
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 598.19, ALogP 7.22, HBA 4, HBD 3, PSA 73.83, QED 0.17
Compound (SMILES): O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@H]1C[C@@]1(Cc3cc([N+](=O)[O-])ccc3O)c3ccccc3N[C@@H]21
InChIKey: LBAAIVZXZRLIKD-XQVMISGQSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonistic activity against Tachykinin receptor 1
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 484.51, ALogP 2.87, HBA 6, HBD 3, PSA 124.81, QED 0.38
Compound (SMILES): O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@H]3Nc4ccccc4[C@@]3(Cc3cc([N+](=O)[O-])ccc3O)C[C@@H]12
InChIKey: LBAAIVZXZRLIKD-DOQQYFFYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonistic activity against Tachykinin receptor 1
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 484.51, ALogP 2.87, HBA 6, HBD 3, PSA 124.81, QED 0.38
Compound (SMILES): COc1cc(/C=C/C=C/c2nc3ncccc3o2)ccc1O
InChIKey: FTAXZDIWVGLPMZ-WVORFHHMSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase of rat basophilic leukemia (RBL) cell cytosolic enzymes
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 294.31, ALogP 3.66, HBA 5, HBD 1, PSA 68.38, QED 0.74
Compound (SMILES): COc1cc(/C=C/C=C/c2nc3cc(CO)ccc3o2)ccc1O
InChIKey: XQLVZIBFVVBULL-ZUVMSYQZSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase of rat basophilic leukemia (RBL) cell cytosolic enzymes
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 323.35, ALogP 3.76, HBA 5, HBD 2, PSA 75.72, QED 0.7
Compound (SMILES): COc1cc(/C=C/C=C/c2nc3cc(C(=O)O)ccc3o2)ccc1O
InChIKey: YPBGHIPMBXCPAM-ZUVMSYQZSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase of rat basophilic leukemia (RBL) cell cytosolic enzymes
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 337.33, ALogP 3.97, HBA 5, HBD 2, PSA 92.79, QED 0.68
Compound (SMILES): CCCC(=O)NCCCc1cccc2nc(CCC)oc12
InChIKey: VPZVUJCVJIKGNX-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity against human Melatonin receptor type 1A by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 288.39, ALogP 3.63, HBA 3, HBD 1, PSA 55.13, QED 0.75
Compound (SMILES): CCCc1nc2cccc(CCCNC(=O)CC)c2o1
InChIKey: BMCYPJHTYPAAIJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity against human Melatonin receptor type 1A by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 274.36, ALogP 3.24, HBA 3, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): CCc1cc(NCc2nc(O)c3ccccc3n2)c(O)nc1C
InChIKey: WGMVLQBTABYLIV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro HIV-1 RT inhibitory activity using rC.dG as template-primer
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 310.36, ALogP 2.92, HBA 6, HBD 3, PSA 91.16, QED 0.69
Compound (SMILES): CCc1cc(NCc2ncc(-c3ccccc3)o2)c(O)nc1C
InChIKey: ZKPFTUVOVRUUCT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro HIV-1 RT inhibitory activity using rC.dG as template-primer
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 309.37, ALogP 3.93, HBA 5, HBD 2, PSA 71.18, QED 0.75
Compound (SMILES): CCc1cc(NCc2cccc3ccccc23)c(O)nc1C
InChIKey: ZPNXTKMXMTVKSV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro HIV-1 RT inhibitory activity using rC.dG as template-primer
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 292.38, ALogP 4.42, HBA 3, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): CCc1cc(NCc2nc3cc(C)ccc3o2)c(O)nc1C
InChIKey: JWCXIOJNSULIAE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro HIV-1 RT inhibitory activity using rC.dG as template-primer
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 297.36, ALogP 3.72, HBA 5, HBD 2, PSA 71.18, QED 0.77
Compound (SMILES): CCCC(=O)NCCCc1cccc2nc(C)oc12
InChIKey: QEIZVISQSVFFDI-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity against human Melatonin receptor type 1A by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 260.34, ALogP 2.99, HBA 3, HBD 1, PSA 55.13, QED 0.81
Compound (SMILES): Cc1nc(CCCCCC(=O)Cc2ccccc2)n2nc(Cl)ccc12
InChIKey: YHOPWILJLKVXHS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory concentration against reverse transcriptase of HIV-1 (RT)
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 355.87, ALogP 4.61, HBA 4, HBD 0, PSA 47.26, QED 0.55
Compound (SMILES): CC(=O)NCCCc1cccc2nc(C)oc12
InChIKey: PDHPZRGIYCYPJD-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity against human Melatonin receptor type 1A by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 232.28, ALogP 2.2, HBA 3, HBD 1, PSA 55.13, QED 0.82
Compound (SMILES): CC(=O)NCCCc1cccc2ncoc12
InChIKey: UVCQHPPYUDDOEQ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity against human Melatonin receptor type 1A by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 218.26, ALogP 1.9, HBA 3, HBD 1, PSA 55.13, QED 0.8
Compound (SMILES): O=C(O)[C@@H]1CCCN[C@H]1C(=O)O
InChIKey: PTLWNCBCBZZBJI-RFZPGFLSSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 173.17, ALogP -0.48, HBA 3, HBD 3, PSA 86.63, QED 0.52
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1C[C@@]12C[C@H]3C(=O)N[C@@H](Cc4ccccc4)C(=O)N3[C@@H]1Nc1ccccc12
InChIKey: AZNNPKRJKPDWFO-GOUQPXDXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonistic activity against Tachykinin receptor 1
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 498.54, ALogP 3.18, HBA 6, HBD 2, PSA 113.81, QED 0.4
Compound (SMILES): O=C1[C@@H]2C[C@@]3(Cc4cc([N+](=O)[O-])ccc4O)c4ccccc4N[C@H]3N2C(=O)[C@H](Cc2ccccc2)N1Cc1cc([N+](=O)[O-])ccc1O
InChIKey: UKEWSTWBIQOCHZ-XKJABPBFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonistic activity against Tachykinin receptor 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 635.63, ALogP 4.4, HBA 9, HBD 3, PSA 179.39, QED 0.19
Compound (SMILES): O=[N+]([O-])/C=C(\Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)Nc1cccc(I)c1
InChIKey: ZVYKQWOSRCTQLC-MWLMUJSGSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro efficacy at human beta-3 adrenergic receptor.
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 545.38, ALogP 4.15, HBA 7, HBD 4, PSA 112.35, QED 0.12
Compound (SMILES): N#CC(CCCN1CCC(Cc2ccccc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: SMPJXLOBQLJHRN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against human Chemokine receptor type 1 expressed in chinese hamster ovary cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 408.59, ALogP 6.23, HBA 2, HBD 0, PSA 27.03, QED 0.44
Compound (SMILES): NC(=O)c1cccc(N/C(=C/[N+](=O)[O-])Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)c1
InChIKey: VLIKKEJJMRACNH-MWLMUJSGSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro efficacy at human beta-3 adrenergic receptor.
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 462.51, ALogP 2.65, HBA 8, HBD 5, PSA 155.44, QED 0.16
Compound (SMILES): COCCOc1cc2ncc(C#N)c(Nc3ccc(Cl)cc3Cl)c2cc1OC
InChIKey: JAFCVKPQAMVADP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 418.28, ALogP 5.19, HBA 6, HBD 1, PSA 76.4, QED 0.53
Compound (SMILES): O=C(O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)NCCC12CC3CC(CC(C3)C1)C2
InChIKey: OWFHOMPMUMRMKV-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Concentration required to inhibit by 50% specific binding of [125I](BH)-CCK-8 to cholecystokinin type A receptor in rat pancreatic acini
Measurement: IC50 = 32800 nM (pChEMBL 4.480000019073486)
Descriptors: MW 481.42, ALogP 4.68, HBA 3, HBD 3, PSA 95.5, QED 0.48
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCN1CCSCC1
InChIKey: JPUPKPIMQADTRZ-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 in MG63 cells in the absence of plasma
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 533.66, ALogP 3.29, HBA 9, HBD 1, PSA 106.85, QED 0.49
Compound (SMILES): COc1cc(/C=C/C=C/c2nc3ccc(CO)cc3o2)ccc1O
InChIKey: FNSBCQPVBCPQLO-ZUVMSYQZSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase of rat basophilic leukemia (RBL) cell cytosolic enzymes
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 323.35, ALogP 3.76, HBA 5, HBD 2, PSA 75.72, QED 0.7
Compound (SMILES): COc1cccc(C(=O)NC(CCC(=O)O)C(=O)NN2CCC3(CCCC3)CC2)c1
InChIKey: RGANIPXSJARHRV-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125I](BH)-CCK-8 binding to cholecystokinin type A receptor in rat pancreatic acini; Inactive
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.51, ALogP 2.35, HBA 5, HBD 3, PSA 107.97, QED 0.6
Compound (SMILES): CCC1(CC)CCC(NC(=O)C(CCC(=O)O)NC(=O)c2cccc(Cl)c2)CC1
InChIKey: AFCWKTHKVQUQFI-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Concentration required to inhibit by 50% specific binding of [125I](BH)-CCK-8 to cholecystokinin type A receptor in rat pancreatic acini
Measurement: IC50 = 25500 nM (pChEMBL 4.590000152587891)
Descriptors: MW 422.95, ALogP 4.17, HBA 3, HBD 3, PSA 95.5, QED 0.56
Compound (SMILES): CC1(C)CCC(NC(=O)C(CCC(=O)O)NC(=O)c2cccc(Cl)c2)CC1
InChIKey: DZPZELCMOBVEOB-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125I](BH)-CCK-8 binding to cholecystokinin type A receptor in rat pancreatic acini; Inactive
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.9, ALogP 3.39, HBA 3, HBD 3, PSA 95.5, QED 0.66
Compound (SMILES): O=C(O)CCC(NC(=O)c1cccc(Cl)c1)C(=O)NC1CCCCCCCCC1
InChIKey: JMMHBHKGGRZWAT-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Concentration required to inhibit by 50% specific binding of [125I](BH)-CCK-8 to cholecystokinin type A receptor in rat pancreatic acini
Measurement: IC50 = 28900 nM (pChEMBL 4.539999961853027)
Descriptors: MW 422.95, ALogP 4.31, HBA 3, HBD 3, PSA 95.5, QED 0.61
Compound (SMILES): CCOC(=O)c1ccc2oc(/C=C/C=C/c3ccc(O)c(OC)c3)nc2c1
InChIKey: RHZAJWLNKBUWHC-YDFGWWAZSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase of rat basophilic leukemia (RBL) cell cytosolic enzymes
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 365.39, ALogP 4.45, HBA 6, HBD 1, PSA 81.79, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCNCC2C(=O)NO)cc1
InChIKey: NDGWYSJFTMSGNY-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against truncated collagenase-1 (matrix metalloprotease-1).
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 315.35, ALogP -0.84, HBA 6, HBD 3, PSA 107.97, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C)CC2C(=O)NO)cc1
InChIKey: GTRBSPVJGOLISO-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 329.38, ALogP -0.49, HBA 6, HBD 2, PSA 99.18, QED 0.57
Compound (SMILES): CCC(=O)NCCCc1cccc2ncoc12
InChIKey: KCCKMLVZBSMOBW-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity against human Melatonin receptor type 1A by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 232.28, ALogP 2.29, HBA 3, HBD 1, PSA 55.13, QED 0.8
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(Cc2ccccc2)CC1
InChIKey: NGJGWNDBSJUZQU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Evaluated for its inhibitory activity against human Chemokine receptor type 3 expressed in chinese hamster ovary cells
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 301.82, ALogP 3.82, HBA 2, HBD 1, PSA 23.47, QED 0.93
Compound (SMILES): O=c1cnn(-c2cc(Cl)c(Oc3ccc(O)c(S(=O)(=O)NC4CCC4)c3)c(Cl)c2)c(=O)[nH]1
InChIKey: LLJGHOITDXIDEQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibitory activity against [125I]T3 binding to human TRbeta1 receptor
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 499.33, ALogP 2.56, HBA 8, HBD 3, PSA 143.38, QED 0.47