lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC[C@H]1CN(Oc2cccc(C(F)(F)F)c2)C(=O)CN1Cc1cncn1Cc1ccc(C#N)cc1
InChIKey: RYQUTFHCUCTHFO-QHCPKHFHSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into recombinant human K-Ras by Farnesyltransferase
Measurement: IC50 > 0.15 nM (pChEMBL 9.824000358581543)
Descriptors: MW 511.55, ALogP 5.02, HBA 6, HBD 0, PSA 74.39, QED 0.4
Compound (SMILES): O=C1c2ccccc2C(=O)N1CNc1cccnc1O
InChIKey: CIFQUFQGBMIGFT-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.
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 269.26, ALogP 1.45, HBA 5, HBD 2, PSA 82.53, QED 0.82
Compound (SMILES): CC(C)(C)c1ccccc1SC1=C(O)OC(CCc2ccccc2)(c2ccccc2)CC1=O
InChIKey: GAKDJLGXKZRQKJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease at pH 4.7
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 458.62, ALogP 7.32, HBA 4, HBD 1, PSA 46.53, QED 0.42
Compound (SMILES): Cc1ccc(C(C)(C)C)c(Sc2c(O)cc(-c3ccccc3)oc2=O)c1
InChIKey: HJBANDVMYMEQPF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease at pH 4.7
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 366.48, ALogP 5.77, HBA 4, HBD 1, PSA 50.44, QED 0.64
Compound (SMILES): C[C@](O)(CBr)C(=O)Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: GUKTWOHFZVVJON-JTQLQIEISA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of [3H]mibolerone binding to cytosolic androgen receptor of rat ventral prostate
Measurement: Ki = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 348.11, ALogP 1.59, HBA 6, HBD 2, PSA 135.61, QED 0.47
Compound (SMILES): NC(=O)O
InChIKey: KXDHJXZQYSOELW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Enzyme inhibitory activity towards Acetylcholinesterase
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 61.04, ALogP -0.38, HBA 1, HBD 2, PSA 63.32, QED 0.4
Compound (SMILES): Nc1cc2ncnc(Nc3cccc(C(F)(F)F)c3)c2cn1
InChIKey: UCCQIOAGMXPOET-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine phosphorylation by full length Epidermal growth factor receptor from human A431 carcinoma cells.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 305.26, ALogP 3.37, HBA 5, HBD 2, PSA 76.72, QED 0.76
Compound (SMILES): O=C(NCc1ccccc1)Nc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: SAHAPURYDVSJFH-CZNDPXEESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic activity measured as inhibition of cAMP accumulation in HEK cells expressing human Melanocortin 4 receptor (hMC4R)
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 651.21, ALogP 4.75, HBA 5, HBD 4, PSA 105.81, QED 0.21
Compound (SMILES): COc1ccc(CN2CC3(CCN(CCc4c[nH]c5ccc(F)cc45)CC3)OC2=O)cc1
InChIKey: YRNRPVJNCDCCPQ-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Binding affinity against tachykinin receptor 2 from rat colon.
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 437.52, ALogP 4.35, HBA 4, HBD 1, PSA 57.8, QED 0.62
Compound (SMILES): O=C1OC2(CCN(CCc3c[nH]c4ccc(F)cc34)CC2)CN1Cc1ccc(Cl)cc1
InChIKey: PDMAZBAIJCAKJF-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Binding affinity against tachykinin receptor 2 from rat colon.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 441.93, ALogP 4.99, HBA 3, HBD 1, PSA 48.57, QED 0.61
Compound (SMILES): CCCc1nc2cccc(CCCNC(C)=O)c2o1
InChIKey: SWBZOOOXXAQOAZ-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 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 260.34, ALogP 2.85, HBA 3, HBD 1, PSA 55.13, QED 0.81
Compound (SMILES): CCNC(=O)NCCCc1cccc2nc(CC)oc12
InChIKey: SILZWMRTEKSUAE-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 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 275.35, ALogP 2.64, HBA 3, HBD 2, PSA 67.16, QED 0.8
Compound (SMILES): Nc1cc(Cl)nc(SCc2ccc(Cl)c(Cl)c2)n1
InChIKey: NSVFGNUFNKUOQL-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 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 320.63, ALogP 4.31, HBA 4, HBD 1, PSA 51.8, QED 0.52
Compound (SMILES): OCC[N+]1(C2CC2)CC1.[Cl-]
InChIKey: XGTHNTWXMRWYDD-UHFFFAOYSA-M
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BGY9
Assay: In vitro ability to inhibit the transport of [3H]choline in to high affinity choline transport system HAChT
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 128.19, ALogP -0.03, HBA 1, HBD 1, PSA 20.23, QED 0.42
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)[C@H]3Cc4ccccc4CN3)CC2)c2ccccc21
InChIKey: AYRYPORYMTYECQ-VSGBNLITSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory activity against [125I]NDP-alpha-MSH binding to the human melanocortin 4 receptor
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 607.18, ALogP 3.42, HBA 5, HBD 2, PSA 98.82, QED 0.45
Compound (SMILES): Cc1ccc2c(c1)C(=O)N(CCC[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c3ccc(C)cc3C1=O)C2=O
InChIKey: YNGNJATWALGDBK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding of [3H]N-methylscopolamine at porcine heart Muscarinic acetylcholine receptor M2 that inhibits the dissociation of [3H]NMS half maximally (pEC50diss) was reported
Measurement: EC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 576.78, ALogP 4.69, HBA 4, HBD 0, PSA 74.76, QED 0.18
Compound (SMILES): CC(C)c1nn(-c2ccccc2)c(-c2ccc(F)cc2)c1CC[C@H]1C[C@H](O)CC(=O)O1
InChIKey: GTJZNUCKMJCREJ-SFTDATJTSA-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 422.5, ALogP 4.8, HBA 5, HBD 1, PSA 64.35, QED 0.58
Compound (SMILES): COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccc6ccccc6c5)cc4)CC3)c2cc1OCCOC
InChIKey: ZJRFJBGGCVUGPL-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 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 623.71, ALogP 5.98, HBA 9, HBD 1, PSA 107.51, QED 0.17
Compound (SMILES): Nc1ccc(Nc2ncnc3cc(N)ncc23)cc1
InChIKey: JLVREWBDAZGUPU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine phosphorylation by full length Epidermal growth factor receptor from human A431 carcinoma cells.
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 252.28, ALogP 1.93, HBA 6, HBD 3, PSA 102.74, QED 0.6
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CC(C)C
InChIKey: KQKNCQBWECCFKI-AABGKKOBSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 433.55, ALogP 2, HBA 5, HBD 4, PSA 124.6, QED 0.22
Compound (SMILES): N#Cc1ccc(CN2CC3(CCN(CCc4c[nH]c5ccc(F)cc45)CC3)OC2=O)cc1
InChIKey: KPIUNSUKMFMRJQ-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Binding affinity against tachykinin receptor 2 from rat colon.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 432.5, ALogP 4.21, HBA 4, HBD 1, PSA 72.36, QED 0.66
Compound (SMILES): COC1c2cccc(O)c2C(=O)c2c(O)cccc21
InChIKey: NIWZFLUOUFYTRK-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity was determined by inhibition of LTB4 biosynthesis in bovine polymorphonuclear leukocytes (PMNL)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 256.26, ALogP 2.38, HBA 4, HBD 2, PSA 66.76, QED 0.82
Compound (SMILES): O=C1c2c(O)cccc2C(OCc2ccccc2)c2cccc(O)c21
InChIKey: GPWJHESFKQNGLV-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity was determined by inhibition of LTB4 biosynthesis in bovine polymorphonuclear leukocytes (PMNL)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 332.36, ALogP 3.95, HBA 4, HBD 2, PSA 66.76, QED 0.76
Compound (SMILES): O=C1c2c(O)cccc2C(Br)c2cccc(O)c21
InChIKey: JXHWADZWXKBZAX-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity was determined by inhibition of LTB4 biosynthesis in bovine polymorphonuclear leukocytes (PMNL)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 305.13, ALogP 3.13, HBA 3, HBD 2, PSA 57.53, QED 0.74
Compound (SMILES): COC(=O)C1C2CCC(C[C@@H]1OC(c1ccccc1)c1ccc(Br)cc1)N2C
InChIKey: SPMFHRZZZBQTCP-ISRILLDMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in the cynomolgus (macaca fascicularis) monkey caudate-putamen.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 444.37, ALogP 4.58, HBA 4, HBD 0, PSA 38.77, QED 0.63
Compound (SMILES): CC(C)=CCc1c(C)c(CC=C(C)C)c2c(c1O)C(=O)c1c(O)cc(O)c(CC=C(C)C)c1C2
InChIKey: BYQNZJZELQIDNF-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity was determined by inhibition of LTB4 biosynthesis in bovine polymorphonuclear leukocytes (PMNL)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 460.61, ALogP 6.77, HBA 4, HBD 3, PSA 77.76, QED 0.35
Compound (SMILES): CCOC(=O)NC(=O)Nc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: OQOVXSRTDCGOBU-VSGBNLITSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic activity measured as inhibition of cAMP accumulation in HEK cells expressing human Melanocortin 4 receptor (hMC4R)
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 633.15, ALogP 3.71, HBA 7, HBD 4, PSA 132.11, QED 0.3
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: VGBVAARMQYYITG-DESRROFGSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse melanocortin receptor 1 expressed in HEK293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 1623.86
Compound (SMILES): CCc1cc(NCc2cc3cnccc3o2)c(O)nc1C
InChIKey: XQOGJKUWINKDLB-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 = 32300 nM (pChEMBL 4.489999771118164)
Descriptors: MW 283.33, ALogP 3.41, HBA 5, HBD 2, PSA 71.18, QED 0.77
Compound (SMILES): O=C(O)CCC(NC(=O)c1cccc(Cl)c1)C(=O)NN1CCC2(CCCCC2)C1
InChIKey: WITBTSHLHFEVQI-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 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 421.93, ALogP 2.99, HBA 4, HBD 3, PSA 98.74, QED 0.63
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H]1CSSC[C@@H](N)C(=O)N[C@H](CO)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC2=O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: PZXHIJABDODZKU-MOUFCWEZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity towards Endothelin A receptor in A10 rat thoracic aorta smooth muscle cells using [125I]ET1 as radioligand (Exp 1)
Measurement: Kd = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 2463.89
Compound (SMILES): Cc1cccc(C(N)=O)c1
InChIKey: WGRPQCFFBRDZFV-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 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 135.17, ALogP 1.09, HBA 1, HBD 1, PSA 43.09, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(C)=O)CC2C(=O)NO)cc1
InChIKey: YGXMCNARAMUPPX-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 357.39, ALogP -0.58, HBA 6, HBD 2, PSA 116.25, QED 0.55
Compound (SMILES): CCOCCCOC(=O)N1CCN(S(=O)(=O)c2ccc(OC)cc2)C(C(=O)NO)C1
InChIKey: QYFKTMNLZHLRIH-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 445.49, ALogP 0.44, HBA 8, HBD 2, PSA 134.71, QED 0.32
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](c2nc(-c3ccccc3)cs2)[C@H](O)[C@@H]1O
InChIKey: BIRNJUNFRITRFT-PFSKNGSLSA-N
Target: Isoleucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P41252
Assay: Inhibition of Escherichia coli isoleucyl-tRNA synthetase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 485.58, ALogP 0.72, HBA 10, HBD 4, PSA 161.07, QED 0.4
Compound (SMILES): N[C@@H](Cc1c[nH]cn1)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](c2nc(-c3ccccc3)cs2)[C@H](O)[C@@H]1O
InChIKey: HQDKXYMJSZOIDN-CZIOMAOESA-N
Target: Isoleucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P41252
Assay: Inhibition of Escherichia coli isoleucyl-tRNA synthetase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 509.57, ALogP -0.36, HBA 11, HBD 5, PSA 189.75, QED 0.25
Compound (SMILES): N#Cc1ccc(N2CCN(CCCCNC(=O)c3cc4ccccc4o3)CC2)cc1
InChIKey: VDURYDYMOOTFTE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity for rat striatum Dopamine receptor D3 (sf9 cells) by [3H]7-OH-DPAT displacement.
Measurement: Ki = 41.3 nM (pChEMBL 7.380000114440918)
Descriptors: MW 402.5, ALogP 3.64, HBA 5, HBD 1, PSA 72.51, QED 0.61
Compound (SMILES): CC(C)NC(=O)C[C@@H]1CCCN(C(=O)c2ccc(N3CCCC3)cc2Cl)c2ccccc21
InChIKey: INGXCNVWWKKWOO-IBGZPJMESA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity against human Vasopressin V2 receptor expressed in HeLa cells was determined
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 454.01, ALogP 5.38, HBA 3, HBD 1, PSA 52.65, QED 0.66
Compound (SMILES): O=C(NCc1ccccn1)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)NCc1ccccn1
InChIKey: WYYNQGNVYFOKTM-SKKKGAJSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant against HIV-1 Protease
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 570.65, ALogP 2.3, HBA 8, HBD 4, PSA 142.9, QED 0.17
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cccc(NC(=O)NCCCN2CCNCC2)c1
InChIKey: UMJBOBXRNQKAKQ-BSYVCWPDSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 485.59, ALogP 2.52, HBA 8, HBD 4, PSA 124.52, QED 0.25
Compound (SMILES): O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@H]3Nc4ccccc4C3(C34C[C@H]5C(=O)N[C@@H](Cc6ccccc6)C(=O)N5[C@H]3Nc3ccccc34)C[C@@H]12
InChIKey: ZEANERNKMXBETI-SWZCOEHCSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonistic activity against Tachykinin receptor 1
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 664.77, ALogP 3.05, HBA 6, HBD 4, PSA 122.88, QED 0.26
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(C)=C(C(=O)OC)C1c1cccc(NC(=O)NCCCN2CCN(c3ccc(Cl)cc3)CC2)c1
InChIKey: KPMCWTJACSWVKC-CCFHIKDMSA-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 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 610.15, ALogP 5.49, HBA 8, HBD 3, PSA 115.73, QED 0.19
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(C)=C(C(=O)OC)C1c1cccc(NC(=O)NCCCN2CCN(c3ccc(Cl)c(Cl)c3)CC2)c1
InChIKey: BCRJYBZKKYLRPH-CCFHIKDMSA-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 = 677 nM (pChEMBL 6.170000076293945)
Descriptors: MW 644.6, ALogP 6.14, HBA 8, HBD 3, PSA 115.73, QED 0.16
Compound (SMILES): O=C(O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)NN1CCC2(CCCCC2)C1
InChIKey: RSNPJFMCBJYERY-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 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 456.37, ALogP 3.64, HBA 4, HBD 3, PSA 98.74, QED 0.58
Compound (SMILES): N#Cc1cccc(NC(=O)Nc2ccccc2CCN2CCC(Cc3ccc(F)cc3)CC2)c1
InChIKey: MRUIMWWIINYUKF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 456.57, ALogP 5.84, HBA 3, HBD 2, PSA 68.16, QED 0.47
Compound (SMILES): CC1C2=C(CC=CC2)C(=O)N1CC1CCN(CCc2ccccc2)CC1
InChIKey: GFEHKHWLVNFFRC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 350.51, ALogP 3.82, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)NCc2ccccc2CN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: ONGGWTQHNBNSPL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 443.59, ALogP 5.47, HBA 3, HBD 2, PSA 53.6, QED 0.49
Compound (SMILES): COc1cccc(NC(=O)NCc2ccccc2CN2CCC(Cc3ccccc3)CC2)c1
InChIKey: KNTROKLIKZWXEX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 443.59, ALogP 5.47, HBA 3, HBD 2, PSA 53.6, QED 0.49
Compound (SMILES): N#Cc1cccc(NC(=O)NCc2ccccc2CN2CCC(Cc3ccccc3)CC2)c1
InChIKey: RRLIYYQTIBZXCK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 438.58, ALogP 5.33, HBA 3, HBD 2, PSA 68.16, QED 0.52
Compound (SMILES): O=C(NCCCO)NC(Cc1ccccc1)c1ccccc1
InChIKey: ZLWPRXIKLICWMA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 298.39, ALogP 2.65, HBA 2, HBD 3, PSA 61.36, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3cccnc3)CC2C(=O)NO)cc1
InChIKey: JDOCJRYXQAWUOO-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 450.47, ALogP 0.61, HBA 8, HBD 2, PSA 138.37, QED 0.48
Compound (SMILES): C[N+]1(Cc2cc3c(cc2NC(=O)Nc2cccc(C#N)c2)OCO3)CCC(Cc2ccc(F)cc2)CC1.[I-]
InChIKey: QIXZSGPAZVTYHY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 501.58, ALogP 5.67, HBA 4, HBD 2, PSA 83.38, QED 0.43
Compound (SMILES): CC(C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](c2nc(-c3ccccc3)cs2)[C@H](O)[C@@H]1O
InChIKey: RJHSJRODVBTGKT-ZHCJQAHYSA-N
Target: Isoleucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P41252
Assay: Inhibition of Escherichia coli isoleucyl-tRNA synthetase
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 471.56, ALogP 0.33, HBA 10, HBD 4, PSA 161.07, QED 0.43
Compound (SMILES): CC(C)(CN1C(=O)c2ccccc2C1=O)C[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O
InChIKey: OQNBWYGUAQARAM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding of [3H]N-methylscopolamine at porcine heart Muscarinic acetylcholine receptor M2 that inhibits the dissociation of [3H]NMS half maximally (pEC50diss) was reported
Measurement: EC50 = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 576.78, ALogP 4.71, HBA 4, HBD 0, PSA 74.76, QED 0.17
Compound (SMILES): COc1ccccc1N1CCN(CCNCc2coc(-c3ccc4ccccc4c3)n2)CC1
InChIKey: XISSXEYXFUJWDA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity for rat striatum Dopamine receptor D1 by [3H]-SCH- -2339 displacement.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 442.56, ALogP 4.42, HBA 6, HBD 1, PSA 53.77, QED 0.41
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(C)=C(C(=O)OC)C1c1cccc(NC(=O)NCCCN2CCN(c3cccc(O)c3)CC2)c1
InChIKey: XBSMUCHEWPGGEU-CCFHIKDMSA-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 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 591.71, ALogP 4.54, HBA 9, HBD 4, PSA 135.96, QED 0.18
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cccc(NC(=O)NCCCN2CCCCC2)c1
InChIKey: JROZUFVJQIFNMK-DARPEHSRSA-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 = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 484.6, ALogP 4.11, HBA 7, HBD 3, PSA 112.49, QED 0.29
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cccc(NC(=O)NCCCN2CCC(C3CCCCC3)CC2)c1
InChIKey: GILJZYMGAGSBQJ-KDJFERLWSA-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 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 566.74, ALogP 5.91, HBA 7, HBD 3, PSA 112.49, QED 0.19
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cccc(NC(=O)NCCCN2CCC(Cc3ccccc3)CC2)c1
InChIKey: VOLPZSTTWFCARR-CCFHIKDMSA-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 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 574.72, ALogP 5.57, HBA 7, HBD 3, PSA 112.49, QED 0.19
Compound (SMILES): COC(=O)c1ccc(NC(=O)Nc2cccc(C#N)c2)c(CN2CCC(Cc3ccc(F)cc3)CC2)c1
InChIKey: ARWPPVOVOQJACY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 500.57, ALogP 5.58, HBA 5, HBD 2, PSA 94.46, QED 0.41
Compound (SMILES): N#Cc1cccc(NC(=O)Nc2cc3c(cc2CN2CCC(Cc4ccc(F)cc4)CC2)OCO3)c1
InChIKey: UUOHPMWYPRJKIN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 486.55, ALogP 5.52, HBA 5, HBD 2, PSA 86.62, QED 0.48
Compound (SMILES): N#Cc1cccc(NC(=O)Nc2cc3c(cc2CN2CCC(Cc4ccccc4)CC2)OCO3)c1
InChIKey: SUPPNJZTOAKITB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 468.56, ALogP 5.39, HBA 5, HBD 2, PSA 86.62, QED 0.51
Compound (SMILES): N#Cc1cccc(NC(=O)Nc2cc(CO)ccc2CN2CCC(Cc3ccccc3)CC2)c1
InChIKey: TZEFEFXQXXQTHI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 454.57, ALogP 5.15, HBA 4, HBD 3, PSA 88.39, QED 0.46
Compound (SMILES): CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(cc2)OCCCC[C@H](N)C(=O)N[C@@H](C(C)C)C(=O)N1)S(=O)(=O)c1ccc(N)cc1
InChIKey: ZYGJIVAYVQHQAD-ZXYZSCNASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 631.84, ALogP 2.42, HBA 8, HBD 5, PSA 177.08, QED 0.26
Compound (SMILES): CNC(=O)c1cccc(NC(=O)Nc2cccc(OC)c2)c1CN1CCC(Cc2ccc(F)cc2)CC1
InChIKey: NHUABRNOAIQQFT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 504.61, ALogP 5.29, HBA 4, HBD 3, PSA 82.7, QED 0.39
Compound (SMILES): C[N+]1(Cc2cc(O)ccc2NC(=O)Nc2cccc(C#N)c2)CCC(Cc2ccccc2)CC1.[I-]
InChIKey: OEJTYPBGZZSMNE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 455.58, ALogP 5.51, HBA 3, HBD 3, PSA 85.15, QED 0.34
Compound (SMILES): CS(=O)(=O)N(CC1CC1)c1ccccc1N1CCN(C(=O)[C@H](CC(=O)N2CCN(CC3CC3)CC2)Cc2ccc(Cl)cc2)CC1
InChIKey: OFBXWMQCGBOGHJ-LJAQVGFWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory activity against [125I]NDP-alpha-MSH binding to the human melanocortin 4 receptor
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 656.29, ALogP 3.97, HBA 6, HBD 0, PSA 84.48, QED 0.34
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=O)C[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCN(c3ccccc3N(CC3CC3)S(C)(=O)=O)CC2)CC1
InChIKey: PIOYUCHHZSNPQY-NDEPHWFRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory activity against [125I]NDP-alpha-MSH binding to the human melanocortin 4 receptor
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 702.32, ALogP 4.49, HBA 7, HBD 0, PSA 110.78, QED 0.36
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCN(c3ccccc3N(CC3CC3)S(C)(=O)=O)CC2)CC1
InChIKey: JERVARGQNLUPFY-MHZLTWQESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory activity against [125I]NDP-alpha-MSH binding to the human melanocortin 4 receptor
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 674.26, ALogP 3.71, HBA 7, HBD 0, PSA 110.78, QED 0.36
Compound (SMILES): CC(=O)N1CCN(C(=O)C[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCN(c3ccccc3N(CC3CC3)S(C)(=O)=O)CC2)CC1
InChIKey: YQAKIVVLZWIJRY-MHZLTWQESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory activity against [125I]NDP-alpha-MSH binding to the human melanocortin 4 receptor
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 644.24, ALogP 3.1, HBA 6, HBD 0, PSA 101.55, QED 0.39
Compound (SMILES): CS(=O)(=O)N(CC1CC1)c1ccccc1N1CCN(C(=O)[C@H](CC(=O)N2CCNCC2)Cc2ccc(Cl)cc2)CC1
InChIKey: XECNSIFQPWQYCT-VWLOTQADSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory activity against [125I]NDP-alpha-MSH binding to the human melanocortin 4 receptor
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 602.2, ALogP 2.85, HBA 6, HBD 1, PSA 93.27, QED 0.45
Compound (SMILES): CCN1CCN(C(=O)C[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCN(c3ccccc3N(CC3CC3)S(C)(=O)=O)CC2)CC1
InChIKey: LMHXGPBXUYRDDA-MHZLTWQESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory activity against [125I]NDP-alpha-MSH binding to the human melanocortin 4 receptor
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 630.26, ALogP 3.58, HBA 6, HBD 0, PSA 84.48, QED 0.38
Compound (SMILES): CCN(C(C)=O)C(C)c1ccccc1N1CCN(C(=O)[C@H](CC(=O)N2CCC2)Cc2ccc(Cl)cc2)CC1
InChIKey: FFOFQXPKMMXUCQ-TUXUZCGSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory activity against [125I]NDP-alpha-MSH binding to the human melanocortin 4 receptor
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 539.12, ALogP 4.4, HBA 4, HBD 0, PSA 64.17, QED 0.47
Compound (SMILES): O=[N+]([O-])/C=C(\Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)Nc1cccc(Oc2ccccc2)c1
InChIKey: OGWSIWIZDTYFFO-QZPVIKGESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro efficacy at human beta-3 adrenergic receptor.
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 511.58, ALogP 5.34, HBA 8, HBD 4, PSA 121.58, QED 0.11
Compound (SMILES): CCN(CC)C(=O)Cc1csc(NS(=O)(=O)c2cccc(Cl)c2C)n1
InChIKey: PNFMZAHWOASGJC-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: In vitro inhibitory activity against mouse 11 beta hydroxysteroid dehydrogenase type 1 using scintillation proximity assay (SPA).
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 401.94, ALogP 3.32, HBA 5, HBD 1, PSA 79.37, QED 0.77
Compound (SMILES): CC(C)C[N+]1(CCO)CC1.[Cl-]
InChIKey: NWBUQJGNFCNULI-UHFFFAOYSA-M
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BGY9
Assay: In vitro ability to inhibit the transport of [3H]choline in to high affinity choline transport system HAChT
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 144.24, ALogP 0.47, HBA 1, HBD 1, PSA 20.23, QED 0.45
Compound (SMILES): CC(C)[N+]1(CCO)CC1.[Cl-]
InChIKey: UMXDZSPOXLSOAT-UHFFFAOYSA-M
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BGY9
Assay: In vitro ability to inhibit the transport of [3H]choline in to high affinity choline transport system HAChT
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 130.21, ALogP 0.22, HBA 1, HBD 1, PSA 20.23, QED 0.43
Compound (SMILES): CCC[N+]1(CCO)CC1.[Cl-]
InChIKey: YYQLYEYXSXLPQE-UHFFFAOYSA-M
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BGY9
Assay: In vitro ability to inhibit the transport of [3H]choline in to high affinity choline transport system HAChT
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 130.21, ALogP 0.22, HBA 1, HBD 1, PSA 20.23, QED 0.43
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCCN1CCCC1
InChIKey: GUSXMRDZDGNCQK-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 = 178 nM (pChEMBL 6.75)
Descriptors: MW 515.62, ALogP 3.73, HBA 8, HBD 1, PSA 106.85, QED 0.45
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cccc(NC(=O)NCCCN2CCC(c3cccc(-c4ccccc4)c3)CC2)c1
InChIKey: JNJWNECCIOEFEZ-PKUSAGTQSA-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 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 636.79, ALogP 7.17, HBA 7, HBD 3, PSA 112.49, QED 0.12
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCCN1CCOCC1
InChIKey: ZRCLLIDFMWBFFK-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 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 531.62, ALogP 2.97, HBA 9, HBD 1, PSA 116.08, QED 0.44
Compound (SMILES): CNC(=O)C(NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)NC(C(=O)NC)c1cccc(F)c1)c1cccc(F)c1
InChIKey: ZLURWBVMXHZATQ-YRSICMOKSA-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 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 718.75, ALogP 2.36, HBA 8, HBD 6, PSA 175.32, QED 0.1
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@H](C(=O)NC)c1ccccc1)c1ccccc1
InChIKey: SUXVPHKLQQOPHJ-XLTUSUNSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Equilibrium constant for the interaction between inhibitor and HIV-1 Protease
Measurement: Kd = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 682.77, ALogP 2.09, HBA 8, HBD 6, PSA 175.32, QED 0.1
Compound (SMILES): COc1cccc(NC(=O)Nc2cc3c(cc2CN2CCC(Cc4ccc(F)cc4)CC2)OCO3)c1
InChIKey: HWJJZMUNJJXTRC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 491.56, ALogP 5.66, HBA 5, HBD 2, PSA 72.06, QED 0.45
Compound (SMILES): CC(=O)c1cccc(NC(=O)Nc2cc3c(cc2CN2CCC(Cc4ccc(F)cc4)CC2)OCO3)c1
InChIKey: NDXPXQWBWHPZBF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 503.57, ALogP 5.86, HBA 5, HBD 2, PSA 79.9, QED 0.4
Compound (SMILES): O=C(Nc1ccc2c[nH]nc2c1)Nc1cc2c(cc1CN1CCC(Cc3ccccc3)CC1)OCO2
InChIKey: KQFGYWZUCHKHDK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 483.57, ALogP 5.39, HBA 5, HBD 3, PSA 91.51, QED 0.34
Compound (SMILES): COc1cccc(NC(=O)Nc2cc(CO)ccc2CN2CCC(Cc3ccccc3)CC2)c1
InChIKey: HYQURJMMWKKORU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 459.59, ALogP 5.29, HBA 4, HBD 3, PSA 73.83, QED 0.43
Compound (SMILES): C[N+]1(Cc2cc3c(cc2NC(=O)Nc2cccc(C#N)c2)OCO3)CCC(Cc2ccccc2)CC1.[I-]
InChIKey: ZZNIUCGWZFSFNF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 483.59, ALogP 5.53, HBA 4, HBD 2, PSA 83.38, QED 0.45
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N(CCC(C)C)C[C@@H](O)[C@@H]2Cc3ccc(cc3)OCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C(C)C)C(=O)N2)cc1
InChIKey: QQMKKKSPIWRIDH-KMSCUOMXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 773.99, ALogP 4.37, HBA 9, HBD 5, PSA 192.47, QED 0.22
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N[C@H]1CCCCOc2ccc(cc2)C[C@@H]([C@H](O)CN(CCC(C)C)S(=O)(=O)c2ccc(N)cc2)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: YAUPSJXHXSEEKT-ALJNDBQTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 760.95, ALogP 1.08, HBA 10, HBD 7, PSA 229.49, QED 0.14
Compound (SMILES): CC(=O)c1cccc(NC(=O)Nc2cc3c(cc2C[N+]2(C)CCC(Cc4ccc(F)cc4)CC2)OCO3)c1.[I-]
InChIKey: BIZZHJMCJBIMGI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 518.61, ALogP 6, HBA 4, HBD 2, PSA 76.66, QED 0.3
Compound (SMILES): CCCCCCNC(=O)C(CCC(=O)O)NC(=O)c1cccc(Cl)c1
InChIKey: JNWPWBXAZQWUCW-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 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 368.86, ALogP 3, HBA 3, HBD 3, PSA 95.5, QED 0.52
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](N)CO)CCCCOc2ccc(cc2)C[C@@H]([C@H](O)CN(CCC(C)C)S(=O)(=O)c2ccc(N)cc2)NC1=O
InChIKey: XKWMIPNLKJFKLK-PMUGGPHNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 732.94, ALogP 1.44, HBA 10, HBD 7, PSA 226.41, QED 0.14
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H](NC(C)=O)CCCCOc2ccc(cc2)C[C@@H]([C@H](O)CN(CCC(C)C)S(=O)(=O)c2ccc(N)cc2)NC1=O
InChIKey: GMZJLQXXVYHTRJ-ZWDYZTTJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 687.9, ALogP 3.14, HBA 8, HBD 5, PSA 180.16, QED 0.21
Compound (SMILES): CCCN1CCN(C(=O)C[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCN(c3ccccc3N(CC3CC3)S(C)(=O)=O)CC2)CC1
InChIKey: XYLTVWHSEAYDPG-NDEPHWFRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory activity against [125I]NDP-alpha-MSH binding to the human melanocortin 4 receptor
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 644.28, ALogP 3.97, HBA 6, HBD 0, PSA 84.48, QED 0.35
Compound (SMILES): CC(C)CCN1CCN(C(=O)C[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCN(c3ccccc3N(CC3CC3)S(C)(=O)=O)CC2)CC1
InChIKey: SJAJUVJLYFZEDX-PMERELPUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory activity against [125I]NDP-alpha-MSH binding to the human melanocortin 4 receptor
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 672.34, ALogP 4.6, HBA 6, HBD 0, PSA 84.48, QED 0.31
Compound (SMILES): COc1cccc(NC(=O)Nc2ccc(CO)cc2CN2CCC(Cc3ccc(F)cc3)CC2)c1
InChIKey: DWMDOQUSAMOMIZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 477.58, ALogP 5.43, HBA 4, HBD 3, PSA 73.83, QED 0.4
Compound (SMILES): Cc1ccc(-n2nc(C(C)C)c(CC[C@H]3C[C@H](O)CC(=O)O3)c2-c2ccc(F)cc2)cc1
InChIKey: LADHLWZPKSCVFY-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 436.53, ALogP 5.11, HBA 5, HBD 1, PSA 64.35, QED 0.55
Compound (SMILES): COc1ccc(-n2nc(C(C)C)c(CC[C@H]3C[C@H](O)CC(=O)O3)c2-c2ccc(F)cc2)cc1
InChIKey: GTYFHOQZYKMYHJ-UNMCSNQZSA-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 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 452.53, ALogP 4.81, HBA 6, HBD 1, PSA 73.58, QED 0.52
Compound (SMILES): Cc1nc(O)c(NCc2nc3ccccc3o2)cc1[S+](C)[O-]
InChIKey: MRHHKKCHMNOCRN-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 = 31500 nM (pChEMBL 4.5)
Descriptors: MW 317.37, ALogP 2.59, HBA 6, HBD 2, PSA 94.24, QED 0.72
Compound (SMILES): CCOC(=O)c1cc(NCc2nc3ccccc3o2)c(O)nc1C
InChIKey: WPZAZROSBZXWGT-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 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 327.34, ALogP 3.03, HBA 7, HBD 2, PSA 97.48, QED 0.7
Compound (SMILES): Cc1nc(O)c(NCc2nc3ccccc3o2)cc1S(C)(=O)=O
InChIKey: CSYIEYJIIXAYJX-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 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 333.37, ALogP 2.25, HBA 7, HBD 2, PSA 105.32, QED 0.75
Compound (SMILES): CCc1c(C)nc(O)c(NCc2nc3ccccc3o2)c1C
InChIKey: OTXHAXCGKIJKJD-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 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 297.36, ALogP 3.72, HBA 5, HBD 2, PSA 71.18, QED 0.77
Compound (SMILES): CCc1nc2cccc(CCCNC(C)=O)c2o1
InChIKey: UGHYQTDENFVMRW-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 246.31, ALogP 2.46, HBA 3, HBD 1, PSA 55.13, QED 0.82
Compound (SMILES): Nc1cc(Cl)nc(SCc2cc3c(cc2Cl)OCO3)n1
InChIKey: QXNBUYBROYMKHT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: inhibitory activity against HIV-1 reverse transcriptase (wild type
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 330.2, ALogP 3.39, HBA 6, HBD 1, PSA 70.26, QED 0.53
Compound (SMILES): Nc1cc(Cl)nc(SCc2ccc3ccccc3c2)n1
InChIKey: MVZILPRZJGSLFX-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 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 301.8, ALogP 4.16, HBA 4, HBD 1, PSA 51.8, QED 0.45
Compound (SMILES): CC(=O)c1cccc(NC(=O)Nc2cc3c(cc2CN2CCC(Cc4ccccc4)CC2)OCO3)c1
InChIKey: MQFKNRIMMUANLC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 485.58, ALogP 5.72, HBA 5, HBD 2, PSA 79.9, QED 0.42
Compound (SMILES): CNC(=O)c1cccc(NC(=O)Nc2ccccc2)c1CN1CCC(Cc2ccc(F)cc2)CC1
InChIKey: HHTCJTLVUIKPEK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 474.58, ALogP 5.28, HBA 3, HBD 3, PSA 73.47, QED 0.44
Compound (SMILES): NC(=O)c1cccc(O)c1
InChIKey: NGMMGKYJUWYIIG-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 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 137.14, ALogP 0.49, HBA 2, HBD 2, PSA 63.32, QED 0.59
Compound (SMILES): COc1cccc(C(N)=O)c1
InChIKey: VKPLPDIMEREJJF-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 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 151.17, ALogP 0.79, HBA 2, HBD 1, PSA 52.32, QED 0.68