lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(CCCCCCC(=O)c2ccccc2)n2nc(N(C)C)ccc12
InChIKey: DREXCVSFPZENLE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase of HIV-1 (strain RF)-infected MT-4 cells in RPMI 1640 growth medium in MTM assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 364.49, ALogP 4.48, HBA 5, HBD 0, PSA 50.5, QED 0.41
Compound (SMILES): c1ccc(-c2nc(SCCCCCCn3cccn3)[nH]c2-c2ccccc2)cc1
InChIKey: VZIWGCUPRMIEAU-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Concentration required for the inhibition of cholesterol O-acyl transferase (ACAT) from cholesterol fed rabbit liver
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 402.57, ALogP 6.29, HBA 4, HBD 1, PSA 46.5, QED 0.25
Compound (SMILES): CN(C)CCCNc1c2ccccc2nc2ccccc12
InChIKey: VJGUBCUGFXDMEX-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 279.39, ALogP 3.75, HBA 3, HBD 1, PSA 28.16, QED 0.57
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCN1CCC2(CC1)OCCO2
InChIKey: QVQPWDUNJFESAD-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 presence of human plasma
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 573.65, ALogP 3.08, HBA 10, HBD 1, PSA 125.31, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCOCC3)CC2C(=O)NO)cc1
InChIKey: PQRKDBIFJONDMB-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 428.47, ALogP -0.67, HBA 7, HBD 2, PSA 128.72, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCCCCC3)CC2C(=O)NO)cc1
InChIKey: CCVGKLVIMFBNBM-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 440.52, ALogP 0.87, HBA 6, HBD 2, PSA 119.49, QED 0.53
Compound (SMILES): c1ccc(-c2nc(SCCCCCSc3ncc[nH]3)[nH]c2-c2ccccc2)cc1
InChIKey: ISILFGBOLATVJI-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Concentration required for the inhibition of cholesterol O-acyl transferase (ACAT) from cholesterol fed rabbit liver
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 420.61, ALogP 6.52, HBA 4, HBD 2, PSA 57.36, QED 0.23
Compound (SMILES): CCC(=O)NCCCc1cccc2nc(CCCCc3ccccc3)oc12
InChIKey: PTOVGUVIJNSFSE-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity against human Melatonin receptor type 1B by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 364.49, ALogP 4.85, HBA 3, HBD 1, PSA 55.13, QED 0.52
Compound (SMILES): CC(=O)NCCCc1cccc2nc(CCCCc3ccccc3)oc12
InChIKey: KLZIVCBNXVDHNY-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity against human Melatonin receptor type 1B by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 350.46, ALogP 4.46, HBA 3, HBD 1, PSA 55.13, QED 0.58
Compound (SMILES): CCCC(=O)NCCCc1cccc2nc(CC)oc12
InChIKey: ZTFJSZDYARJECD-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity against human Melatonin receptor type 1B by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 274.36, ALogP 3.24, HBA 3, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): CCC(=O)NCCCc1cccc2nc(CC)oc12
InChIKey: FIVRROVPWAEVLA-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity against human Melatonin receptor type 1B by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 260.34, ALogP 2.85, HBA 3, HBD 1, PSA 55.13, QED 0.81
Compound (SMILES): COC(=O)c1cccc(CSc2nc(N)cc(Cl)n2)c1
InChIKey: NFIVBZOMIAKBLL-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 (P236L)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 309.78, ALogP 2.79, HBA 6, HBD 1, PSA 78.1, QED 0.4
Compound (SMILES): CCCCNC(=O)C(CCC(=O)O)NC(=O)c1cccc(Cl)c1
InChIKey: PUSOJHCLXKMHFR-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of the specific binding of [125I](BH)-CCK-8 to Cholecystokinin type B receptor in rat brain cortex
Measurement: IC50 = 50600 nM (pChEMBL 4.300000190734863)
Descriptors: MW 340.81, ALogP 2.22, HBA 3, HBD 3, PSA 95.5, QED 0.6
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCS(=O)(=O)CC(C)C
InChIKey: KYKHCOJWGFWADS-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 presence of human plasma
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 599.75, ALogP 4.62, HBA 9, HBD 1, PSA 123.19, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCN(C)CC3)CC2C(=O)NO)cc1
InChIKey: VPTHOUBPDJAAER-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 441.51, ALogP -0.76, HBA 7, HBD 2, PSA 122.73, QED 0.47
Compound (SMILES): CCCCCNC(=O)C(CCC(=O)O)NC(=O)c1ccc(Cl)cc1
InChIKey: MVQSTEWBOWTUPA-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of the specific binding of [125I](BH)-CCK-8 to Cholecystokinin type B receptor in rat brain cortex
Measurement: IC50 = 36200 nM (pChEMBL 4.440000057220459)
Descriptors: MW 354.83, ALogP 2.61, HBA 3, HBD 3, PSA 95.5, QED 0.56
Compound (SMILES): CCCN(CC1CC1)C(=O)N1CCN(S(=O)(=O)c2ccc(OC)cc2)C(C(=O)NO)C1
InChIKey: PNVLBMRGQMDPBJ-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 454.55, ALogP 1.12, HBA 6, HBD 2, PSA 119.49, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)Nc3cccc(OC)c3)CC2C(=O)NO)cc1
InChIKey: GUHYZHHGWPARCR-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 464.5, ALogP 1.12, HBA 7, HBD 3, PSA 137.51, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)NCCc3ccccc3)CC2C(=O)NO)cc1
InChIKey: DYVJPNSKJGHBKT-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 462.53, ALogP 0.83, HBA 6, HBD 3, PSA 128.28, QED 0.41
Compound (SMILES): COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)c2cc1OCCOC
InChIKey: XLPRFHHHAVYDKP-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 presence of human plasma
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 539.63, ALogP 3.82, HBA 9, HBD 1, PSA 107.51, QED 0.34
Compound (SMILES): Nc1ccc(-c2nc(O)c3cccc(O)c3n2)cc1
InChIKey: FNYTYXJFOSRUTI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of N-terminal GST-tagged human TNKS-2 (849 to 1166 residues) expressed in in insect sf21 cells preincubated for 2 hrs followed by substrate addition measured after 30 mins
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 253.26, ALogP 2.29, HBA 5, HBD 3, PSA 92.26, QED 0.58
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](CO)NC(=O)[C@H](N)CSSC[C@H](C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)[C@@H](C)CC)[C@@H](C)CC)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(=O)O)NC1=O
InChIKey: GRBRUBZJAYRMRB-ILSOSLDJSA-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 2)
Measurement: Kd = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 2411.79
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(/C(S)=N/Cc3ccccc3)CC2C(=O)NO)cc1
InChIKey: DEZZFUOGAFLCST-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 464.57, ALogP 1.36, HBA 6, HBD 3, PSA 111.54, QED 0.2
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)NCc3ccccc3)CC2C(=O)NO)cc1
InChIKey: DOIKBNWTWCOTKR-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 448.5, ALogP 0.79, HBA 6, HBD 3, PSA 128.28, QED 0.44
Compound (SMILES): CCCC(C)(C)c1ccc2c(c1)OC(C)(C)c1ccc(CO)cc1-2
InChIKey: WOUGNVGXCUXHJS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity was determined for Cannabinoid receptor 2
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 324.46, ALogP 5.55, HBA 2, HBD 1, PSA 29.46, QED 0.8
Compound (SMILES): CCCCCNC(=O)C(CCC(=O)O)NC(=O)c1ccccc1
InChIKey: YMSBYINASRRCNJ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of the specific binding of [125I](BH)-CCK-8 to Cholecystokinin type B receptor in rat brain cortex
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 320.39, ALogP 1.96, HBA 3, HBD 3, PSA 95.5, QED 0.57
Compound (SMILES): CCN(c1nc(F)ccc1NC(C)C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: JPPXHAWRFGQVOL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of mutant P236L recombinant reverse transcriptase of HIV-1 IIIB
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 516.64, ALogP 4.02, HBA 6, HBD 3, PSA 110.43, QED 0.39
Compound (SMILES): COC(=O)C1C2CCC(C[C@@H]1OC(c1ccc(I)cc1)c1ccc(I)cc1)N2C
InChIKey: XRLXHADLAXWZDU-WVEVRRLPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter in the cynomolgus (macaca fascicularis) monkey caudate-putamen.
Measurement: IC50 = 8550 nM (pChEMBL 5.070000171661377)
Descriptors: MW 617.26, ALogP 5.03, HBA 4, HBD 0, PSA 38.77, QED 0.35
Compound (SMILES): COC(=O)C1C2CCC(C[C@@H]1OC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)N2C
InChIKey: XTEKMJCKVNQZRJ-WVEVRRLPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter in the cynomolgus (macaca fascicularis) monkey caudate-putamen.
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 434.36, ALogP 5.12, HBA 4, HBD 0, PSA 38.77, QED 0.61
Compound (SMILES): CCCC[C@H]1CN(Oc2cccc(C(F)(F)F)c2)C(=O)CN1Cc1cncn1Cc1ccc(C#N)cc1
InChIKey: RYQUTFHCUCTHFO-QHCPKHFHSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of [3H]GGPP incorporation into recombinant human RhoA by Geranylgeranyl transferase type I
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 511.55, ALogP 5.02, HBA 6, HBD 0, PSA 74.39, QED 0.4
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 6.2
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
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 6.2
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 366.48, ALogP 5.77, HBA 4, HBD 1, PSA 50.44, QED 0.64
Compound (SMILES): CCCc1nc2cccc(CCCNC(C)=O)c2o1
InChIKey: SWBZOOOXXAQOAZ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity against human Melatonin receptor type 1B by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity against human Melatonin receptor type 1B by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
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 (P236L)
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
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: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Compound was tested in vitro for its ability to displace [3H]QNB from brain Muscarinic acetylcholine receptor by 50 %
Measurement: IC50 = 6250 nM (pChEMBL 5.199999809265137)
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: Intracellular level of cAMP in cells expressing the melanocortin 4 receptor
Measurement: EC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 607.18, ALogP 3.42, HBA 5, HBD 2, PSA 98.82, QED 0.45
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 presence of human plasma
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 623.71, ALogP 5.98, HBA 9, HBD 1, PSA 107.51, QED 0.17
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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L from human kidney
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 433.55, ALogP 2, HBA 5, HBD 4, PSA 124.6, QED 0.22
Compound (SMILES): COC(=O)C1C2CCC(C[C@@H]1OC(c1ccccc1)c1ccc(Br)cc1)N2C
InChIKey: SPMFHRZZZBQTCP-ISRILLDMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter in the cynomolgus (macaca fascicularis) monkey caudate-putamen.
Measurement: IC50 = 5770 nM (pChEMBL 5.239999771118164)
Descriptors: MW 444.37, ALogP 4.58, HBA 4, HBD 0, PSA 38.77, QED 0.63
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: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 1623.86
Compound (SMILES): O=C(O)CCC(NC(=O)c1cccc(Cl)c1)C(=O)NN1CCC2(CCCCC2)C1
InChIKey: WITBTSHLHFEVQI-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of the specific binding of [125I](BH)-CCK-8 to Cholecystokinin type B receptor in rat brain cortex
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
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 2)
Measurement: Kd = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 2463.89
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(C)=O)CC2C(=O)NO)cc1
InChIKey: YGXMCNARAMUPPX-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
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: Leucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2J5
Assay: Compound tested for the inhibition of Escherichia coli Leucyl-tRNA synthetase
Measurement: IC50 = 1000 nM (pChEMBL 6)
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: Leucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2J5
Assay: Compound tested for the inhibition of Escherichia coli Leucyl-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): CC(C)NC(=O)C[C@@H]1CCCN(C(=O)c2ccc(N3CCCC3)cc2Cl)c2ccccc21
InChIKey: INGXCNVWWKKWOO-IBGZPJMESA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Binding affinity against Vasopressin V2 receptor was determined in Brattleboro rats
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 454.01, ALogP 5.38, HBA 3, HBD 1, PSA 52.65, QED 0.66
Compound (SMILES): O=C(O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)NN1CCC2(CCCCC2)C1
InChIKey: RSNPJFMCBJYERY-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of the specific binding of [125I](BH)-CCK-8 to Cholecystokinin type B receptor in rat brain cortex
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 456.37, ALogP 3.64, HBA 4, HBD 3, PSA 98.74, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3cccnc3)CC2C(=O)NO)cc1
InChIKey: JDOCJRYXQAWUOO-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 450.47, ALogP 0.61, HBA 8, HBD 2, PSA 138.37, QED 0.48
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: Leucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2J5
Assay: Compound tested for the inhibition of Escherichia coli Leucyl-tRNA synthetase
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 471.56, ALogP 0.33, HBA 10, HBD 4, PSA 161.07, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(CCNCc2coc(-c3ccc4ccccc4c3)n2)CC1
InChIKey: XISSXEYXFUJWDA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for rat striatum Dopamine receptor D2 by [3H]spiperone displacement.
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 442.56, ALogP 4.42, HBA 6, HBD 1, PSA 53.77, QED 0.41
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: Intracellular level of cAMP in cells expressing the melanocortin 4 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
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: Intracellular level of cAMP in cells expressing the melanocortin 4 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
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: Intracellular level of cAMP in cells expressing the melanocortin 4 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
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: Intracellular level of cAMP in cells expressing the melanocortin 4 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
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: Intracellular level of cAMP in cells expressing the melanocortin 4 receptor
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
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: Intracellular level of cAMP in cells expressing the melanocortin 4 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
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: Intracellular level of cAMP in cells expressing the melanocortin 4 receptor
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
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-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity for human Beta-1 adrenergic receptor using [125I]iodocyanopindolol as radioligand in CHO cells
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
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), Homo sapiens
UniProt: P28845
Assay: In vitro inhibitory activity against human 11 beta hydroxysteroid dehydrogenase type 1 using scintillation proximity assay (SPA)
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 401.94, ALogP 3.32, HBA 5, HBD 1, PSA 79.37, QED 0.77
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 presence of human plasma
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 515.62, ALogP 3.73, HBA 8, HBD 1, PSA 106.85, QED 0.45
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 presence of human plasma
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 531.62, ALogP 2.97, HBA 9, HBD 1, PSA 116.08, QED 0.44
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: Inhibitory activity against purified HIV-1 protease expressed in Escherichia coli in sensitive fluorometric assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 682.77, ALogP 2.09, HBA 8, HBD 6, PSA 175.32, QED 0.1
Compound (SMILES): CCCCCCNC(=O)C(CCC(=O)O)NC(=O)c1cccc(Cl)c1
InChIKey: JNWPWBXAZQWUCW-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of the specific binding of [125I](BH)-CCK-8 to Cholecystokinin type B receptor in rat brain cortex
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 368.86, ALogP 3, HBA 3, HBD 3, PSA 95.5, QED 0.52
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: Intracellular level of cAMP in cells expressing the melanocortin 4 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
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: Intracellular level of cAMP in cells expressing the melanocortin 4 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 672.34, ALogP 4.6, HBA 6, HBD 0, PSA 84.48, QED 0.31
Compound (SMILES): CCc1nc2cccc(CCCNC(C)=O)c2o1
InChIKey: UGHYQTDENFVMRW-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity against human Melatonin receptor type 1B by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
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: Inhibition of HIV-1 reverse transcriptase (P236L)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
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 (P236L)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 301.8, ALogP 4.16, HBA 4, HBD 1, PSA 51.8, QED 0.45
Compound (SMILES): NC(=O)c1cccc(O)c1
InChIKey: NGMMGKYJUWYIIG-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 = 9100 nM (pChEMBL 5.039999961853027)
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: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 151.17, ALogP 0.79, HBA 2, HBD 1, PSA 52.32, QED 0.68
Compound (SMILES): CNC(=O)c1cccc(NC(=O)Nc2cccc(C(C)=O)c2)c1CN1CCC(Cc2ccc(F)cc2)CC1
InChIKey: AYLIGBDQTHFVLJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of eotaxin-induced chemotaxis of human eosinophils
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 516.62, ALogP 5.49, HBA 4, HBD 3, PSA 90.54, QED 0.35
Compound (SMILES): CCCCCNC(=O)C(CCC(=O)O)NC(=O)c1cccc(Cl)c1
InChIKey: MFEPLQRCNZKDLZ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of the specific binding of [125I](BH)-CCK-8 to Cholecystokinin type B receptor in rat brain cortex
Measurement: IC50 = 30300 nM (pChEMBL 4.519999980926514)
Descriptors: MW 354.83, ALogP 2.61, HBA 3, HBD 3, PSA 95.5, QED 0.56
Compound (SMILES): CCCS(=O)(=O)CCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)c2cc1OC
InChIKey: OSLJJXSRAHNNSR-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 presence of human plasma
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 585.73, ALogP 4.37, HBA 9, HBD 1, PSA 123.19, QED 0.31
Compound (SMILES): Cc1nc(CCCCCOC(=O)c2ccccc2)n2nc(Cl)ccc12
InChIKey: VAQJZQNQAXFGQV-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 357.84, ALogP 4.26, HBA 5, HBD 0, PSA 56.49, QED 0.47
Compound (SMILES): Cc1nc2c(O)cccc2c(=O)[nH]1
InChIKey: YJDAOHJWLUNFLX-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 176.18, ALogP 0.94, HBA 3, HBD 2, PSA 65.98, QED 0.63
Compound (SMILES): Nc1cc(Cl)nc(SCc2cccc(Br)c2)n1
InChIKey: YHTIGIWCSZNCTK-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 (P236L)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 330.64, ALogP 3.77, HBA 4, HBD 1, PSA 51.8, QED 0.53
Compound (SMILES): O=C(NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1)Nc1ccccc1
InChIKey: YWPRMGZYWMCDAA-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 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 568.16, ALogP 7.21, HBA 3, HBD 3, PSA 64.6, QED 0.19
Compound (SMILES): O=C(NCC1CCCCC1)NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: JQAMPRHNZFBEDN-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 588.24, ALogP 7.27, HBA 3, HBD 3, PSA 64.6, QED 0.22
Compound (SMILES): O=C(NCc1ccccc1)NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: XRQUMBICQIZGDT-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 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 582.19, ALogP 6.89, HBA 3, HBD 3, PSA 64.6, QED 0.18
Compound (SMILES): COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5cccc6[nH]ccc56)cc4)CC3)c2cc1OCCOC
InChIKey: BMCBBFBTFYROKF-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 presence of human plasma
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 612.69, ALogP 5.31, HBA 9, HBD 2, PSA 123.3, QED 0.18
Compound (SMILES): COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5cccc6cnccc56)cc4)CC3)c2cc1OCCOC
InChIKey: BAFYYUOLEDELCI-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 presence of human plasma
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 624.7, ALogP 5.37, HBA 10, HBD 1, PSA 120.4, QED 0.18
Compound (SMILES): CCNC(=O)NCCCc1cccc2nc(C)oc12
InChIKey: MSFFCLJRXCWDHD-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity against human Melatonin receptor type 1B by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 261.32, ALogP 2.39, HBA 3, HBD 2, PSA 67.16, QED 0.81
Compound (SMILES): COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5cccc6ncccc56)cc4)CC3)c2cc1OCCOC
InChIKey: DFWUEYBFCSHHII-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 presence of human plasma
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 624.7, ALogP 5.37, HBA 10, HBD 1, PSA 120.4, QED 0.18
Compound (SMILES): CC(C)CCNC(=O)C(CCC(=O)O)NC(=O)c1cccc(Cl)c1
InChIKey: QKUFXJXFDOPKCE-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of the specific binding of [125I](BH)-CCK-8 to Cholecystokinin type B receptor in rat brain cortex
Measurement: IC50 = 35300 nM (pChEMBL 4.449999809265137)
Descriptors: MW 354.83, ALogP 2.47, HBA 3, HBD 3, PSA 95.5, QED 0.63
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCn1cccc1
InChIKey: MHURPLNMNOPGEC-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 presence of human plasma
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 497.56, ALogP 3.74, HBA 8, HBD 1, PSA 108.54, QED 0.41
Compound (SMILES): Cc1cccc2c(O)nc(-c3ccccc3)nc12
InChIKey: WLZJEOODSSBWMB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) after 1 hr by spectrophotometry
Measurement: IC50 = 795 nM (pChEMBL 6.099999904632568)
Descriptors: MW 236.27, ALogP 3.31, HBA 3, HBD 1, PSA 46.01, QED 0.7
Compound (SMILES): CC(C)(C)CCCNC(=O)C(CCC(=O)O)NC(=O)c1cnc2ccccc2c1
InChIKey: RTXDHERSXBBNIA-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of the specific binding of [125I](BH)-CCK-8 to Cholecystokinin type B receptor in rat brain cortex
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 399.49, ALogP 3.14, HBA 4, HBD 3, PSA 108.39, QED 0.56
Compound (SMILES): N#Cc1cccc(NC(=O)Nc2ccccc2CCN2CCC(Cc3ccccc3)CC2)c1
InChIKey: YSFKPULSVDIJEL-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 438.58, ALogP 5.7, HBA 3, HBD 2, PSA 68.16, QED 0.5
Compound (SMILES): O=C(Nc1ccc2c[nH]nc2c1)Nc1ccccc1CN1CCC(Cc2ccccc2)CC1
InChIKey: CVKJENRAWSRXRF-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 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 439.56, ALogP 5.66, HBA 3, HBD 3, PSA 73.05, QED 0.36
Compound (SMILES): O=C(Nc1ccccc1CN1CCC(Cc2ccccc2)CC1)NC1CCN(Cc2ccccc2)CC1
InChIKey: WQBJUUITOQERMR-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 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 496.7, ALogP 5.93, HBA 3, HBD 2, PSA 47.61, QED 0.41
Compound (SMILES): CCNC(=O)NCCCc1cccc2nc(C(C)C)oc12
InChIKey: GYFZPVQIOVXULK-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity against human Melatonin receptor type 1B by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 289.38, ALogP 3.2, HBA 3, HBD 2, PSA 67.16, QED 0.8
Compound (SMILES): CC(C)c1nc2cccc(CCCNC(=O)C3CC3)c2o1
InChIKey: VVCQDZGJGLCJGR-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity against human Melatonin receptor type 1B by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 286.38, ALogP 3.41, HBA 3, HBD 1, PSA 55.13, QED 0.83
Compound (SMILES): CC(C)C(=O)NCCCc1cccc2nc(C(C)C)oc12
InChIKey: WHZYDKQDBXNTAV-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity against human Melatonin receptor type 1B by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 288.39, ALogP 3.66, HBA 3, HBD 1, PSA 55.13, QED 0.83
Compound (SMILES): Oc1cccc2c(O)nccc12
InChIKey: LFUJIPVWTMGYDG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 161.16, ALogP 1.65, HBA 3, HBD 2, PSA 53.35, QED 0.62
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCCN1CCCCC1
InChIKey: AZGVWHZPJQNGGN-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 presence of human plasma
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 529.65, ALogP 4.12, HBA 8, HBD 1, PSA 106.85, QED 0.43
Compound (SMILES): Cc1nc2cccc(CCCNC(=O)C3CC3)c2o1
InChIKey: PCMHFEOUQIISFM-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity against human Melatonin receptor type 1B by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 258.32, ALogP 2.6, HBA 3, HBD 1, PSA 55.13, QED 0.84
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCn1cnnn1
InChIKey: IJYHNMHUUUNBOH-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 presence of human plasma
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 533.59, ALogP 2.85, HBA 11, HBD 1, PSA 132.65, QED 0.34
Compound (SMILES): COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)c2cc1OCCOC
InChIKey: RLJWDEHNGNKLQP-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 presence of human plasma
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 506.56, ALogP 2.91, HBA 9, HBD 1, PSA 122.07, QED 0.41
Compound (SMILES): CCCCCCN(C)C(=O)N1CCN(S(=O)(=O)c2ccc(OC)cc2)C(C(=O)NO)C1
InChIKey: JCCRVIZMNYULMQ-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 456.57, ALogP 1.51, HBA 6, HBD 2, PSA 119.49, QED 0.33
Compound (SMILES): CCCCCCCNC(=O)C(CCC(=O)O)NC(=O)c1cccc(Cl)c1
InChIKey: KAHUBMOUGBCZND-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of the specific binding of [125I](BH)-CCK-8 to Cholecystokinin type B receptor in rat brain cortex
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 382.89, ALogP 3.39, HBA 3, HBD 3, PSA 95.5, QED 0.48
Compound (SMILES): CCCCCNC(=O)C(CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1
InChIKey: PQUOACIGRGYUFJ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Concentration required to inhibit by 50% the specific binding of [125I](BH)-CCK-8 to CCK-B(B2) in rat brain cortex
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 389.28, ALogP 3.26, HBA 3, HBD 3, PSA 95.5, QED 0.54
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCn1ccnc1
InChIKey: JXNUWKALOKMIDN-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 presence of human plasma
Measurement: IC50 = 5170 nM (pChEMBL 5.289999961853027)
Descriptors: MW 498.55, ALogP 3.14, HBA 9, HBD 1, PSA 121.43, QED 0.41
Compound (SMILES): COc1cccc2c(O)nc(-c3ccc([N+](=O)[O-])cc3)nc12
InChIKey: PGAMJHQYVDYIQX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of N-terminal GST-tagged human TNKS-2 (849 to 1166 residues) expressed in in insect sf21 cells preincubated for 2 hrs followed by substrate addition measured after 30 mins
Measurement: IC50 = 863 nM (pChEMBL 6.059999942779541)
Descriptors: MW 297.27, ALogP 2.92, HBA 6, HBD 1, PSA 98.38, QED 0.59
Compound (SMILES): Cc1cccc2c(O)nc(-c3ccc([N+](=O)[O-])cc3)nc12
InChIKey: NSQTWPGTGYHDIM-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human recombinant IMPDH2 by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 281.27, ALogP 3.22, HBA 5, HBD 1, PSA 89.15, QED 0.58
Compound (SMILES): COc1cccc2c(O)nc(-c3ccccc3)nc12
InChIKey: XMLHWESTKAFTNA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of N-terminal GST-tagged human TNKS-2 (849 to 1166 residues) expressed in in insect sf21 cells preincubated for 2 hrs followed by substrate addition measured after 30 mins
Measurement: IC50 = 1029 nM (pChEMBL 5.989999771118164)
Descriptors: MW 252.27, ALogP 3.01, HBA 4, HBD 1, PSA 55.24, QED 0.76
Compound (SMILES): CC(C)C(=O)NCCCc1cccc2nc(-c3ccccc3)oc12
InChIKey: GEINHCAHMZYCTO-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity against human Melatonin receptor type 1B by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 322.41, ALogP 4.2, HBA 3, HBD 1, PSA 55.13, QED 0.69
Compound (SMILES): CCCC(=O)NCCCc1cccc2nc(-c3ccccc3)oc12
InChIKey: RKTXHOLGAXWRDS-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity against human Melatonin receptor type 1B by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 322.41, ALogP 4.34, HBA 3, HBD 1, PSA 55.13, QED 0.66
Compound (SMILES): CCC(=O)NCCCc1cccc2nc(-c3ccccc3)oc12
InChIKey: YLJCPWINWICOHI-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity against human Melatonin receptor type 1B by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 308.38, ALogP 3.95, HBA 3, HBD 1, PSA 55.13, QED 0.7
Compound (SMILES): CCN(CC)C(=O)/C=C/CSc1nc(N)cc(Cl)n1
InChIKey: WSYFORMNOZEAEJ-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase (P236L)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 300.82, ALogP 2.23, HBA 5, HBD 1, PSA 72.11, QED 0.38
Compound (SMILES): CN(C)C(=O)/C=C/CSc1nc(N)cc(Cl)n1
InChIKey: ATRVJRPEWVFALJ-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase (P236L)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 272.76, ALogP 1.45, HBA 5, HBD 1, PSA 72.11, QED 0.39