lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(NC(=O)C2CCCN(CCc3ccccc3)C2)cc1
InChIKey: IVBGOSVLURUGPB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to compete with [3H]YM-09151-2 binding to the human dopamine receptor D3 transfected in CHO cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 352.48, ALogP 3.98, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): CCCCCN1CCN(C(CC(=O)c2ccccc2)C(=O)c2ccccc2)CC1
InChIKey: BVDCRVMWNQTQFJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to compete with [3H]YM-09151-2 binding to the human dopamine receptor D3 transfected in CHO cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 392.54, ALogP 4.32, HBA 4, HBD 0, PSA 40.62, QED 0.45
Compound (SMILES): O=C(O)CCC(CCCCNS(=O)(=O)c1ccc(C(F)(F)F)cc1)CCCc1cccnc1
InChIKey: ZELQCTQPUZUIFX-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of Thromboxane A2 synthase
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 486.56, ALogP 5.05, HBA 4, HBD 2, PSA 96.36, QED 0.36
Compound (SMILES): CNC(=O)N[C@H]1CCN(c2cccc3c2CCO3)C1
InChIKey: YEWRWUULGQJYFI-JTQLQIEISA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity against human MT1 melatonin receptor expressed in NIH3T3 cells.
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 261.32, ALogP 1.13, HBA 3, HBD 2, PSA 53.6, QED 0.84
Compound (SMILES): O=C(NC1CC1)N[C@@H]1CCN(c2cccc3c2CCO3)C1
InChIKey: YYBSJXRHPDSHKX-GFCCVEGCSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity against human MT1 melatonin receptor expressed in NIH3T3 cells.
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 287.36, ALogP 1.66, HBA 3, HBD 2, PSA 53.6, QED 0.89
Compound (SMILES): CCCNC(=O)N[C@@H]1CCN(c2cccc3c2CCO3)C1
InChIKey: MGTDHASWIXDBRS-GFCCVEGCSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity against human MT1 melatonin receptor expressed in NIH3T3 cells.
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 289.38, ALogP 1.91, HBA 3, HBD 2, PSA 53.6, QED 0.89
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]2CCN1C2=O
InChIKey: PTLBVOXYOSUBEO-XGUBFFRZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of binding to alphaV-beta3 integrin
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 524.58, ALogP -3.25, HBA 7, HBD 7, PSA 238.41, QED 0.1
Compound (SMILES): Cc1cccc(C(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2CCNCC2)c1
InChIKey: HLXSDXICZGENQQ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 446.44, ALogP 5.2, HBA 3, HBD 1, PSA 24.5, QED 0.62
Compound (SMILES): Nc1ccn([C@@H]2C=C[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1
InChIKey: ODABMYZCVVKNPM-SVRRBLITSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Equilibrium binding constant at the active site of HIV-1 reverse transcriptase
Measurement: Kd = 18000 nM (pChEMBL 4.75)
Descriptors: MW 449.14, ALogP -0.38, HBA 11, HBD 5, PSA 229.96, QED 0.25
Compound (SMILES): Cc1ccc(NC(=O)N(Cc2ccc(Oc3ccc(F)cc3)cc2)C2CCCCCC2)c(Cl)n1
InChIKey: KUENKURAYPKJPO-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) from rabbit intestinal microsomes
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 482, ALogP 7.73, HBA 3, HBD 1, PSA 54.46, QED 0.29
Compound (SMILES): O=C(Cc1ccccc1)NC1CCN(CCc2ccccc2)CC1
InChIKey: JHFQTHKDGZYAPG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma 1 opioid receptor, measured on guinea pig brain membranes using [3H]- (+)-pentazocine as radioligand
Measurement: Ki = 31.25 nM (pChEMBL 7.5)
Descriptors: MW 322.45, ALogP 3.05, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): O=C(Cc1ccccc1)NC1CCN(Cc2ccc3ccccc3c2)CC1
InChIKey: KRRAUGFDOXSUKO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma 1 opioid receptor, measured on guinea pig brain membranes using [3H]- (+)-pentazocine as radioligand
Measurement: Ki = 23.88 nM (pChEMBL 7.619999885559082)
Descriptors: MW 358.49, ALogP 4.16, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): O=C(Cc1ccccc1)NC1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: VQMSXQHNJUJNCY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma 1 opioid receptor, measured on guinea pig brain membranes using [3H]- (+)-pentazocine as radioligand
Measurement: Ki = 3.97 nM (pChEMBL 8.399999618530273)
Descriptors: MW 352.43, ALogP 2.74, HBA 4, HBD 1, PSA 50.8, QED 0.9
Compound (SMILES): O=C(Cc1ccccc1)NC1CCN(Cc2ccc(F)c(F)c2)CC1
InChIKey: HTXLMLWDPWXJTP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma 1 opioid receptor, measured on guinea pig brain membranes using [3H]- (+)-pentazocine as radioligand
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 344.4, ALogP 3.29, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): CC(NC(C(=O)O)C1CCCN1C(=O)NC(Cc1ccccc1)C(=O)O)C(=O)N1CCCC1C(=O)O
InChIKey: UKWFJDDXIJOZTE-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 504.54, ALogP 0.36, HBA 6, HBD 5, PSA 176.58, QED 0.3
Compound (SMILES): CO[C@H]1C[C@@](C)(O)C[C@H](CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)O1
InChIKey: JNJRDSMXUNXNRZ-PWHSHALESA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) activity in rat liver microsome
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 410.54, ALogP 4.74, HBA 5, HBD 2, PSA 67.37, QED 0.57
Compound (SMILES): C[C@@]1(O)CC(O)O[C@@H](CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)C1
InChIKey: RCIAURCVMTWVOB-SLNGMPHYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) activity in rat liver microsome
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 396.51, ALogP 4.08, HBA 5, HBD 3, PSA 78.37, QED 0.57
Compound (SMILES): C[C@H](NC=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](N(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: UVZXIKHRPFCSKF-NLGFINLOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was tested for the in silico inhibition of acetylcholinesterase
Measurement: IC50 = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 374.61, ALogP 4.71, HBA 2, HBD 1, PSA 32.34, QED 0.72
Compound (SMILES): O=C(O)CCC(CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCc1ccc[n+]([O-])c1
InChIKey: PUSCJSZBBIQNBU-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of Thromboxane A2 synthase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 469, ALogP 3.93, HBA 4, HBD 2, PSA 110.41, QED 0.25
Compound (SMILES): CC1(C)CN(C2CC(c3ccc(F)cc3)c3ccc(Cl)cc32)CCN1CCO
InChIKey: UNEFAEQTOYZREV-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity for dopamine receptor D1, activity is expressed as IC50 values.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 402.94, ALogP 4.44, HBA 3, HBD 1, PSA 26.71, QED 0.82
Compound (SMILES): CC(C)N1CCN(C2CC(c3ccc(F)cc3)c3ccc(Cl)cc32)CC1(C)C
InChIKey: FDUMSXVQMHLSOY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity for dopamine receptor D1, activity is expressed as IC50 values.
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 400.97, ALogP 5.86, HBA 2, HBD 0, PSA 6.48, QED 0.64
Compound (SMILES): O=C(Cc1cccnc1)NC1CCN(Cc2ccccc2)CC1
InChIKey: OHANRWHPIQTXPV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma 1 opioid receptor, measured on guinea pig brain membranes using [3H]- (+)-pentazocine as radioligand
Measurement: Ki = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 309.41, ALogP 2.4, HBA 3, HBD 1, PSA 45.23, QED 0.92
Compound (SMILES): O=C(O)C1CCN(C(=O)/C=C/c2cc(Cl)c(Sc3ccc4c(c3)OCCO4)c(C(F)(F)F)c2)CC1
InChIKey: ACULBWCEWUTGGJ-DAFODLJHSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM-1) binding to recombinant LFA-1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 527.95, ALogP 5.62, HBA 5, HBD 1, PSA 76.07, QED 0.51
Compound (SMILES): CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3cccc(Cl)c3Cl)c(S(=O)(=O)N(C)C)c2)CC1
InChIKey: NTMNREATHFIDFG-CSKARUKUSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM-1) binding to recombinant LFA-1, range (3700-3800)
Measurement: IC50 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 542.51, ALogP 4.1, HBA 5, HBD 0, PSA 78, QED 0.51
Compound (SMILES): COc1nc(C)ccc1NC(=O)N(Cc1ccc(Oc2ccc(F)cc2)cc1)C1CCCCCC1
InChIKey: OFJQEZNUPHKTNZ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) from rabbit intestinal microsomes
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 477.58, ALogP 7.09, HBA 4, HBD 1, PSA 63.69, QED 0.37
Compound (SMILES): O=C(CCl)Nc1ccc2c(O)c(-c3cccc(Oc4ccccc4)c3)c(O)nc2c1
InChIKey: IRBFMKXALXRYAJ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonistic activity for suppression of membrane current response elicited by fixed concentration of glycine and glutamate in Xenopus oocyte expressing N-methyl-D-aspartate glutamate receptor 1/2B
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 420.85, ALogP 5.28, HBA 5, HBD 3, PSA 91.68, QED 0.38
Compound (SMILES): O=C(CCl)Nc1ccc2c(OC(=O)CCl)c(-c3cccc(Oc4ccccc4)c3)c(O)nc2c1
InChIKey: SKKHRXPCDOFUBF-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonistic activity for suppression of membrane current response elicited by fixed concentration of glycine and glutamate in Xenopus oocyte expressing N-methyl-D-aspartate glutamate receptor 1/2B
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 497.33, ALogP 5.72, HBA 6, HBD 2, PSA 97.75, QED 0.25
Compound (SMILES): C=CCn1c(=O)c2c(nc(/C=C/c3ccccc3)n2C)n(C)c1=O
InChIKey: KTKUAYMPXCTFCI-ZHACJKMWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to inhibit binding of [3H]CHA to adenosine A1 receptor in rat brain cortical membranes.
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 322.37, ALogP 1.79, HBA 6, HBD 0, PSA 61.82, QED 0.69
Compound (SMILES): O=C([C@@H]1Cc2ccccc2CN1C(=O)CCCCc1ccccc1)N1CCCC1
InChIKey: SPXZUFLGMAOBOM-QHCPKHFHSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of Prolyl endopeptidase
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 390.53, ALogP 3.98, HBA 2, HBD 0, PSA 40.62, QED 0.7
Compound (SMILES): O=C(O)CCC(CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCn1ccnc1
InChIKey: NTOVDNVGWCTIPQ-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of Thromboxane A2 synthase
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 427.95, ALogP 3.56, HBA 5, HBD 2, PSA 101.29, QED 0.48
Compound (SMILES): O=C(O)CCCCN1CCN(C(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1
InChIKey: SVVJEDRBKOBRPP-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 532.53, ALogP 5.85, HBA 4, HBD 1, PSA 53.01, QED 0.29
Compound (SMILES): CSc1cc(C)nc(SC)c1NC(=O)N(Cc1ccc(Oc2ccc(F)cc2)cc1)[C@@H](C)c1ccccc1
InChIKey: RXABMMVHUSZKIM-NRFANRHFSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) from rabbit intestinal microsomes
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 547.72, ALogP 8.56, HBA 5, HBD 1, PSA 54.46, QED 0.21
Compound (SMILES): COc1ccccc1Sc1ccc(/C=C/C(=O)N2CCC(C(=O)O)CC2)c(Cl)c1
InChIKey: BTNACNKAGUTBQT-VQHVLOKHSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM-1) binding to recombinant LFA-1, range(760-2620)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 431.94, ALogP 4.84, HBA 4, HBD 1, PSA 66.84, QED 0.66
Compound (SMILES): COc1ccc(CN(Cc2ccc(Oc3ccc(F)cc3)cc2)C(=O)Nc2c(SC)cc(C)nc2SC)cc1
InChIKey: ZCWSAHJZMGYQTP-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) from rabbit intestinal microsomes
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 563.72, ALogP 8.01, HBA 6, HBD 1, PSA 63.69, QED 0.2
Compound (SMILES): COc1ccccc1Sc1ccc(/C=C/C(=O)N2CCC(C(=O)O)CC2)c(C(F)(F)F)c1
InChIKey: AKSYYTVXRGFZRN-VQHVLOKHSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM-1) binding to recombinant LFA-1, range (260-270)
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 465.49, ALogP 5.2, HBA 4, HBD 1, PSA 66.84, QED 0.59
Compound (SMILES): O=C(O)CCCn1nc2c(cc1=O)CCc1ccccc1-2
InChIKey: VVAVJLRPHPAQLH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Evaluated for inhibition of Aldose reductase 2
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 284.31, ALogP 1.87, HBA 4, HBD 1, PSA 72.19, QED 0.93
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2N2N=C(c3ccccc3)N[S+]2[O-])cc1
InChIKey: CWBLZOFHSHWZSA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of the specific binding ligand [125I]Sar1,Ile8-AII from Angiotensin II receptor, type 1 in rabbit aorta membrane.
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 520.66, ALogP 5.68, HBA 7, HBD 1, PSA 81.4, QED 0.29
Compound (SMILES): O=C(Cc1cccc(Cl)c1)NC1CCN(Cc2cccc(I)c2)CC1
InChIKey: GDWQRQGLRYZDPH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma 1 opioid receptor, measured on guinea pig brain membranes using [3H]- (+)-pentazocine as radioligand
Measurement: Ki = 2.31 nM (pChEMBL 8.640000343322754)
Descriptors: MW 468.77, ALogP 4.27, HBA 2, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2C2=NN(c3ccccc3Br)[S+]([O-])N2)cc1
InChIKey: FVEXCKTXRAXNCM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of the specific binding ligand [125I]Sar1,Ile8-AII from Angiotensin II receptor, type 1 in rabbit aorta membrane.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 599.56, ALogP 6.44, HBA 7, HBD 1, PSA 81.4, QED 0.23
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2C2=NS(=O)(=O)c3ccccc3N2)cc1
InChIKey: KJEHDQCSJNTISD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of the specific binding ligand [125I]Sar1,Ile8-AII from Angiotensin II receptor, type 1 in rabbit aorta membrane.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 521.65, ALogP 5.89, HBA 6, HBD 1, PSA 89.24, QED 0.31
Compound (SMILES): N=C(N)N1CCC(C(=O)NC[C@@H]2CCCN2C(=O)[C@H](CO)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: FKELEGYESNNKKG-UNMCSNQZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin catalytic activity after 3 min pre incubation.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 530.65, ALogP 0.19, HBA 6, HBD 5, PSA 168.92, QED 0.24
Compound (SMILES): CC1CCC(CC(=O)N2Cc3ccccc3C[C@H]2C(=O)N2CCCC2)CC1
InChIKey: ZBNCRTZPOIUJAQ-NGICGMGXSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of Prolyl endopeptidase
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 368.52, ALogP 3.78, HBA 2, HBD 0, PSA 40.62, QED 0.81
Compound (SMILES): O=C(NCCCCCC(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCCC1)OCc1ccccc1
InChIKey: XPNPUOWNZFBGAY-VWLOTQADSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of Prolyl endopeptidase
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 477.61, ALogP 4.05, HBA 4, HBD 1, PSA 78.95, QED 0.55
Compound (SMILES): CC(=O)CCCCC(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCCC1
InChIKey: RIPRIMPWYZQYKB-IBGZPJMESA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of Prolyl endopeptidase
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 356.47, ALogP 2.71, HBA 3, HBD 0, PSA 57.69, QED 0.74
Compound (SMILES): CC(C)C(=O)N[C@H]1CCN(c2cccc3c2CCO3)C1
InChIKey: MRHCVLSMVRDSOU-LBPRGKRZSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity against human MT1 melatonin receptor expressed in NIH3T3 cells.
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 274.36, ALogP 1.97, HBA 3, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): FC(F)(F)c1cc(COCC(c2ccccc2)N2CCN(CCCCc3nnn[nH]3)CC2)cc(C(F)(F)F)c1
InChIKey: VLROGTSVMJUONC-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 556.56, ALogP 5.14, HBA 6, HBD 1, PSA 70.17, QED 0.26
Compound (SMILES): N=C(N)N1CCC[C@@H](C(=O)NC[C@@H]2CCCN2C(=O)[C@H](CO)NS(=O)(=O)c2ccc3ccccc3c2)C1
InChIKey: JWNJPEKBZMEXIU-URVUXULASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin catalytic activity after 3 min pre incubation.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 530.65, ALogP 0.19, HBA 6, HBD 5, PSA 168.92, QED 0.24
Compound (SMILES): N=C(N)N1CCC[C@H](C(=O)NC[C@@H]2CCCN2C(=O)[C@H](CO)NS(=O)(=O)c2ccc3ccccc3c2)C1
InChIKey: JWNJPEKBZMEXIU-ONTIZHBOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against Thrombin.
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 530.65, ALogP 0.19, HBA 6, HBD 5, PSA 168.92, QED 0.24
Compound (SMILES): C=C[S+]([O-])c1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: UIYHGNBEHXNFBN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of a polyglutamic acid/tyrosine random copolymer by EGFR enzyme (from human A431 carcinoma cell vesicles)
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 375.25, ALogP 3.78, HBA 5, HBD 1, PSA 73.76, QED 0.7
Compound (SMILES): COc1ccccc1Sc1ccc(/C=C/C(=O)N2CCN(C(C)=O)CC2)c(F)c1
InChIKey: YPDNBDTYVDBDQF-CSKARUKUSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM-1) binding to recombinant LFA-1, range (2500-11500)
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 414.5, ALogP 3.69, HBA 4, HBD 0, PSA 49.85, QED 0.7
Compound (SMILES): CCOC(=O)C(CCc1cccc(C(=N)N)c1)Cn1cnc2cc(C(=N)N)ccc21
InChIKey: VOHUAWPHONBNQL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 406.49, ALogP 2.42, HBA 6, HBD 4, PSA 143.86, QED 0.24
Compound (SMILES): O=C(O)Cn1nc2c(c(C(=O)O)c1=O)CCc1ccccc1-2
InChIKey: LMWJKHPDNIXEJZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Evaluated for inhibition of Aldose reductase 2
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 300.27, ALogP 0.79, HBA 5, HBD 2, PSA 109.49, QED 0.87
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2C2=NN(c3ccccc3)[S+]([O-])N2)cc1
InChIKey: JQHQKNKVFWZKAX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of the specific binding ligand [125I]Sar1,Ile8-AII from Angiotensin II receptor, type 1 in rabbit aorta membrane.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 520.66, ALogP 5.68, HBA 7, HBD 1, PSA 81.4, QED 0.29
Compound (SMILES): O=C(Cc1cccc(Cl)c1)NC1CCN(Cc2ccc(F)cc2)CC1
InChIKey: KENDSFYHVBDIOE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma 1 opioid receptor, measured on guinea pig brain membranes using [3H]- (+)-pentazocine as radioligand
Measurement: Ki = 1.15 nM (pChEMBL 8.9399995803833)
Descriptors: MW 360.86, ALogP 3.8, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): CCCCN1CCN(C(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1
InChIKey: AHZURDXLPGFUJZ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 488.52, ALogP 6.4, HBA 3, HBD 0, PSA 15.71, QED 0.38
Compound (SMILES): Fc1cccc(C(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2CCNCC2)c1
InChIKey: VTGZPWMFTWGIQB-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 450.4, ALogP 5.03, HBA 3, HBD 1, PSA 24.5, QED 0.63
Compound (SMILES): O=C([C@@H]1Cc2ccccc2CN1C(=O)Cc1cccs1)N1CCCC1
InChIKey: IERIHIFOPJYDFD-SFHVURJKSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of Prolyl endopeptidase
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 354.48, ALogP 2.87, HBA 3, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): N=C(N)NCCCSC[C@@H]1CCCN1C(=O)[C@H](CO)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: OJINPSNJOIYPJJ-ICSRJNTNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin catalytic activity after 3 min pre incubation.
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 493.66, ALogP 1.08, HBA 6, HBD 5, PSA 148.61, QED 0.18
Compound (SMILES): O=C(/C=C/Cl)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: MNRDWWUGMJRIIM-SNAWJCMRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of a polyglutamic acid/tyrosine random copolymer by EGFR enzyme (from human A431 carcinoma cell vesicles)
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 404.65, ALogP 4.22, HBA 5, HBD 2, PSA 79.8, QED 0.64
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)C1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)(C)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: DFZMWWCBMPCKFD-DTLHCQOUSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 RT in CEM4 cell line
Measurement: IC50 = 137.5 nM (pChEMBL 6.860000133514404)
Descriptors: MW 1218.63
Compound (SMILES): C=CS(=O)(=O)c1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: BNVCHCSZEJOIPQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of a polyglutamic acid/tyrosine random copolymer by EGFR enzyme (from human A431 carcinoma cell vesicles)
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 391.25, ALogP 3.45, HBA 6, HBD 1, PSA 84.84, QED 0.73
Compound (SMILES): CC(C)c1ccccc1SC1=CC=C(/C=C/C(=O)N2CCC(C(=O)O)CC2)C(F)C1F
InChIKey: MIPWTBSINKWPRN-CSKARUKUSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM-1) binding to recombinant LFA-1, range(110-120)
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 447.55, ALogP 5.28, HBA 3, HBD 1, PSA 57.61, QED 0.6
Compound (SMILES): C[C@H](OC[C@@H](c1ccccc1)N1CCN(CC(=O)O)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: WOLHPOWZBHRGTD-KKSFZXQISA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 504.47, ALogP 5.25, HBA 4, HBD 1, PSA 53.01, QED 0.5
Compound (SMILES): N=C(N)c1ccc2c(c1)ncn2CC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: YWMYHDFGDRTCPV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 354.41, ALogP 3.87, HBA 4, HBD 2, PSA 84.76, QED 0.32
Compound (SMILES): N=C(N)c1ccc2ncn(CC(=O)Nc3ccc(-c4ccccc4)cc3)c2c1
InChIKey: RZNUGBGSZGDVAX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 369.43, ALogP 3.63, HBA 4, HBD 3, PSA 96.79, QED 0.37
Compound (SMILES): N=C(N)c1ccc2cnn(CC(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)c2c1
InChIKey: KYJKSMUHODGKFS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 449.5, ALogP 1.67, HBA 7, HBD 4, PSA 169.84, QED 0.26
Compound (SMILES): O=C(Cc1cccc(Br)c1)NC1CCN(Cc2ccc(F)cc2)CC1
InChIKey: CNCXCDKWNPBYFM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma 1 opioid receptor, measured on guinea pig brain membranes using [3H]- (+)-pentazocine as radioligand
Measurement: Ki = 1.21 nM (pChEMBL 8.920000076293945)
Descriptors: MW 405.31, ALogP 3.91, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): O=C(Cc1cccc(Cl)c1)NC1CCN(Cc2ccc(I)cc2)CC1
InChIKey: GSZIPIOSBZZJDB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma 1 opioid receptor, measured on guinea pig brain membranes using [3H]- (+)-pentazocine as radioligand
Measurement: Ki = 3.21 nM (pChEMBL 8.489999771118164)
Descriptors: MW 468.77, ALogP 4.27, HBA 2, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc(N)nc2)n1
InChIKey: OHDSMQQIKBOXTD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X (FXa)
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 448.51, ALogP 2.72, HBA 7, HBD 3, PSA 145.99, QED 0.43
Compound (SMILES): CCCCN(CC)CCOc1cccc2ccccc12
InChIKey: XMDYQOORAKWOMI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory activity against 5-hydroxytryptamine 1A receptor of rat hippocampal tissue using [3H]OH-DPAT as radioligand.
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 271.4, ALogP 4.34, HBA 2, HBD 0, PSA 12.47, QED 0.71
Compound (SMILES): CN(CCOc1cccc2ccccc12)Cc1ccccc1
InChIKey: PYOZLIGGCNJDPX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory activity against 5-hydroxytryptamine 1A receptor of rat hippocampal tissue using [3H]OH-DPAT as radioligand.
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 291.39, ALogP 4.35, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): CCCN(C)CCOc1cccc2ccccc12
InChIKey: NNOQKMUYNWQAJH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory activity against 5-hydroxytryptamine 1A receptor of rat hippocampal tissue using [3H]OH-DPAT as radioligand.
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 243.35, ALogP 3.56, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CC(C)NCCCOc1cccc2ccccc12
InChIKey: GWFGPUOJJHYUTD-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 2 group E member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y466
Assay: Agonist activity at in human TLX LBD expressed in human HEK293T cells coexpressing Gal4-VP 16 assessed as increase in reporter activity measured after 14 hrs by luciferase reporter gene assay relative to control
Measurement: EC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 243.35, ALogP 3.61, HBA 2, HBD 1, PSA 21.26, QED 0.78
Compound (SMILES): Brc1cc(Br)cc(COCC(c2ccccc2)N2CCNCC2)c1
InChIKey: PYALTOQQRPEMLM-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 454.21, ALogP 4.37, HBA 3, HBD 1, PSA 24.5, QED 0.7
Compound (SMILES): Clc1cc(Cl)cc(COCC(c2ccccc2)N2CCNCC2)c1
InChIKey: PYMMFZHBPNJQOD-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 365.3, ALogP 4.16, HBA 3, HBD 1, PSA 24.5, QED 0.83
Compound (SMILES): C[C@H](OC[C@H](c1ccccc1)N1CCN(CC(=O)O)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: WOLHPOWZBHRGTD-HRAATJIYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 504.47, ALogP 5.25, HBA 4, HBD 1, PSA 53.01, QED 0.5
Compound (SMILES): C[C@@H]1CN(c2ncnc(-c3ccccc3)n2)C[C@H](C)N1c1ccnc([C@@H](C)O)n1
InChIKey: WRTPYCJAQSNXRR-OWCLPIDISA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27867
Assay: Concentration required for 50% in vitro activity against rat SDH (sorbitol dehydrogenase)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 391.48, ALogP 2.49, HBA 8, HBD 1, PSA 91.16, QED 0.73
Compound (SMILES): O=C(O)c1c(O)nnc2c1CCc1ccccc1-2
InChIKey: PMBCMAWQOIKFGM-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of glutathione reductase
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 242.23, ALogP 1.65, HBA 4, HBD 2, PSA 83.31, QED 0.79
Compound (SMILES): COC(=O)C[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N1CCC[C@H]1CNC(=O)[C@H]1CCCN(C(=N)N)C1
InChIKey: COLLEBNQWLYCDQ-FUDKSRODSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin catalytic activity after 3 min pre incubation.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 572.69, ALogP 0.76, HBA 7, HBD 4, PSA 174.99, QED 0.19
Compound (SMILES): CC(O)[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N1CCC[C@H]1CNC(=O)[C@H]1CCCN(C(=N)N)C1
InChIKey: IGCVNMRFJLQZJS-IUCZFZMISA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin catalytic activity after 3 min pre incubation.
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 544.68, ALogP 0.58, HBA 6, HBD 5, PSA 168.92, QED 0.24
Compound (SMILES): CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1NC(=N)N
InChIKey: XRQDFNLINLXZLB-CKIKVBCHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: inhibitory concentration required to inhibit neuraminidase enzyme from different strains of influenza A virus
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 328.41, ALogP -0.14, HBA 4, HBD 6, PSA 148.53, QED 0.28
Compound (SMILES): CCCC[C@@H](NC(C)=O)[C@@H]1C[C@@H](C(=O)O)C[C@H]1N=C(N)N
InChIKey: FOEDJODWGAJPQM-WRWGMCAJSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity against influenza A neuraminidase
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 298.39, ALogP 0.43, HBA 3, HBD 4, PSA 130.8, QED 0.4
Compound (SMILES): O=C(O)CCC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: VNDVLOPITGDGOG-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of rat kidney Kynurenine 3-hydroxylase.
Measurement: IC50 = 5770 nM (pChEMBL 5.239999771118164)
Descriptors: MW 223.18, ALogP 1.64, HBA 4, HBD 1, PSA 97.51, QED 0.46
Compound (SMILES): Cc1ccc(-c2csc(NS(=O)(=O)c3ccc(C)cc3)n2)cc1
InChIKey: HCFSSMPIXTYGLE-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of rat kidney Kynurenine 3-hydroxylase.
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 344.46, ALogP 4.23, HBA 4, HBD 1, PSA 59.06, QED 0.77
Compound (SMILES): COc1ccc(-c2csc(NS(=O)(=O)c3ccc(C)cc3)n2)cc1
InChIKey: HOSHSOKROXGRMT-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of rat kidney Kynurenine 3-hydroxylase.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 360.46, ALogP 3.93, HBA 5, HBD 1, PSA 68.29, QED 0.75
Compound (SMILES): O=C(NC1Cc2ccccc2NC1=O)c1ccc(Cl)c(Cl)c1
InChIKey: VBKVFILBBVLVQS-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against recombinant human liver glycogen phosphorylase a (HLGPa)
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 335.19, ALogP 3.29, HBA 2, HBD 2, PSA 58.2, QED 0.88
Compound (SMILES): O=C(NC1CCc2ccccc2NC1=O)c1ccc(Cl)c(Cl)c1
InChIKey: PJEBWHWSDWSNLZ-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against recombinant human liver glycogen phosphorylase a (HLGPa)
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 349.22, ALogP 3.68, HBA 2, HBD 2, PSA 58.2, QED 0.87
Compound (SMILES): N=C(N)Nc1cccc(C(=O)NNC(=O)N[C@H](CC(=O)O)C(N)=O)c1
InChIKey: RWPTVACWWYHISB-MRVPVSSYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of binding to alphaV-beta3 integrin
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 351.32, ALogP -1.74, HBA 5, HBD 8, PSA 212.52, QED 0.17
Compound (SMILES): C#CCn1c(=O)c2c(nc(/C=C/c3cccs3)n2C)n(C)c1=O
InChIKey: LIZGIRQLRNBWRC-BQYQJAHWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to inhibit binding of [3H]CHA to adenosine A1 receptor in rat brain cortical membranes.
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 326.38, ALogP 1.3, HBA 7, HBD 0, PSA 61.82, QED 0.68
Compound (SMILES): C#CCn1c(=O)c2c(nc(/C=C/c3ccc4c(c3)OCO4)n2C)n(C)c1=O
InChIKey: FTJJULSNSARIRX-SOFGYWHQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to inhibit binding of [3H]CHA to adenosine A1 receptor in rat brain cortical membranes.
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 364.36, ALogP 0.97, HBA 8, HBD 0, PSA 80.28, QED 0.65
Compound (SMILES): C#CCn1c(=O)c2[nH]c(/C=C/c3ccc4c(c3)OCO4)nc2n(C)c1=O
InChIKey: ADESTIQKKYKDKN-FNORWQNLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to inhibit binding of [3H]CHA to adenosine A1 receptor in rat brain cortical membranes.
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 350.33, ALogP 0.96, HBA 7, HBD 1, PSA 91.14, QED 0.71
Compound (SMILES): C#CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3)n2C)n(C)c1=O
InChIKey: USGZIMNHMOTFDX-CSKARUKUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to inhibit binding of [3H]CHA to adenosine A1 receptor in rat brain cortical membranes.
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 380.4, ALogP 1.25, HBA 8, HBD 0, PSA 80.28, QED 0.62
Compound (SMILES): CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc(Cl)cc3Cl)cc2)CC1
InChIKey: OETDRVYVOIBIRN-RUDMXATFSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM-1) binding to recombinant LFA-1, range (3600-5100)
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 435.38, ALogP 4.85, HBA 3, HBD 0, PSA 40.62, QED 0.65
Compound (SMILES): Clc1ccc(COCC(c2ccccc2)N2CCNCC2)cc1Cl
InChIKey: CWHYCZQXHMPNPS-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 365.3, ALogP 4.16, HBA 3, HBD 1, PSA 24.5, QED 0.83
Compound (SMILES): CSc1cc(C)nc(SC)c1NC(=O)N(Cc1ccc(Oc2ccc(F)cc2)cc1)C1CCOCC1
InChIKey: AVTXSQIEEOCWLR-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) from rabbit intestinal microsomes
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 527.69, ALogP 6.98, HBA 6, HBD 1, PSA 63.69, QED 0.32
Compound (SMILES): O=C(/C=C/c1ccc(Sc2ccc3c(c2)OCCO3)c(C(F)(F)F)c1)N1CCOCC1
InChIKey: WMVBIMANSHYFBJ-QHHAFSJGSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM-1) binding to recombinant LFA-1, range(30-30)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 451.47, ALogP 4.5, HBA 5, HBD 0, PSA 48, QED 0.64
Compound (SMILES): CSc1cc(C)nc(SC)c1NC(=O)N(Cc1ccc(Oc2ccc(F)cc2)cc1)C1CCCCC1
InChIKey: PWMZLCPMBVLDED-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) from rabbit intestinal microsomes
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 525.72, ALogP 8.13, HBA 5, HBD 1, PSA 54.46, QED 0.3
Compound (SMILES): COc1cc(C)nc(OC)c1NC(=O)N(Cc1ccc(Oc2ccc(F)cc2)cc1)C1CCCCCC1
InChIKey: OYDQSCXQFJFQBE-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) from rabbit intestinal microsomes
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 507.61, ALogP 7.1, HBA 5, HBD 1, PSA 72.92, QED 0.33
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: VVTRTCDZMNQAAS-NHCUHLMSSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonistic activity against mouse Melanocortin 1 receptor (mMC1R)
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 449.51, ALogP 0.54, HBA 4, HBD 5, PSA 146.18, QED 0.31
Compound (SMILES): O=C(NC1Cc2ccccc2NC1=O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: ULRSAQLSHVWRKZ-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against recombinant human liver glycogen phosphorylase a (HLGPa)
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 339.78, ALogP 3.11, HBA 2, HBD 3, PSA 73.99, QED 0.67
Compound (SMILES): COc1nc(C)cc(SC)c1NC(=O)N(Cc1ccc(Oc2ccc(F)cc2)cc1)C1CCCCCC1
InChIKey: IVPAMRCBHKDZDR-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) from rabbit intestinal microsomes
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 523.67, ALogP 7.81, HBA 5, HBD 1, PSA 63.69, QED 0.24
Compound (SMILES): Cc1cc(Cl)c(NC(=O)N(Cc2ccc(Oc3ccc(F)cc3)cc2)C2CCCCCC2)c(Cl)n1
InChIKey: RMNCJFQVJCRCQN-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) from rabbit intestinal microsomes
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 516.44, ALogP 8.39, HBA 3, HBD 1, PSA 54.46, QED 0.26
Compound (SMILES): O=C([C@@H]1Cc2ccccc2CN1C(=O)[C@H]1C[C@@H]1c1ccccc1)N1CCCC1
InChIKey: RBJSVZUMSUQDDR-FSSWDIPSSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of Prolyl endopeptidase
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 374.48, ALogP 3.37, HBA 2, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): N=C(N)Nc1cccc(C(=O)NNC(=O)N[C@@H](CC(=O)O)C(N)=O)c1
InChIKey: RWPTVACWWYHISB-QMMMGPOBSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of binding to alphaV-beta3 integrin
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 351.32, ALogP -1.74, HBA 5, HBD 8, PSA 212.52, QED 0.17
Compound (SMILES): C#CCn1c(=O)c2c(nc(/C=C/c3ccccc3)n2C)n(C)c1=O
InChIKey: HJPLZXYSRIYOLO-ZHACJKMWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to inhibit binding of [3H]R-PIA to Adenosine A1 receptor in rat brain cortical membranes
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 320.35, ALogP 1.24, HBA 6, HBD 0, PSA 61.82, QED 0.68
Compound (SMILES): C#CCn1c(=O)[nH]c2[nH]c(/C=C/c3ccccc3)nc2c1=O
InChIKey: MXXBRYVSNYZVLB-CMDGGOBGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to inhibit binding of [3H]R-PIA to Adenosine A1 receptor in rat brain cortical membranes
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 292.3, ALogP 1.22, HBA 4, HBD 2, PSA 83.54, QED 0.71
Compound (SMILES): C#CCn1c(=O)c2c(nc(/C=C/c3ccsc3)n2C)n(C)c1=O
InChIKey: QNSIAJAOFJMHSM-AATRIKPKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to inhibit binding of [3H]CHA to adenosine A1 receptor in rat brain cortical membranes.
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 326.38, ALogP 1.3, HBA 7, HBD 0, PSA 61.82, QED 0.68
Compound (SMILES): Cn1cc(CC(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)c2cc(C(=N)N)ccc21
InChIKey: RXIJDKPKDDXBLF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 462.54, ALogP 2.35, HBA 6, HBD 4, PSA 156.95, QED 0.26
Compound (SMILES): CCCC[C@H](NC(C)=O)[C@@H]1C[C@H](C(=O)O)C[C@H]1N=C(N)N
InChIKey: FOEDJODWGAJPQM-FIQHERPVSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity against influenza A neuraminidase
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 298.39, ALogP 0.43, HBA 3, HBD 4, PSA 130.8, QED 0.4
Compound (SMILES): CC1CN(C2CC(c3ccc(F)cc3)c3ccc(Cl)cc32)CC(C)N1C
InChIKey: JQBCJANIMSRFBC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity for dopamine receptor D1, activity is expressed as IC50 values.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 372.92, ALogP 5.08, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): Fc1ccc(C2CC(N3CCN4CCCCC4C3)c3cc(Cl)ccc32)cc1
InChIKey: GKDSUAQEAHBUGZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity for dopamine receptor D1, activity is expressed as IC50 values.
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 384.93, ALogP 5.23, HBA 2, HBD 0, PSA 6.48, QED 0.7
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)C(N1CCN(CCO)CC1)CC2c1ccc(F)cc1
InChIKey: DGEMRQOHHQEUDR-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity for dopamine receptor D1, activity is expressed as IC50 values.
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 418.53, ALogP 2.42, HBA 5, HBD 1, PSA 60.85, QED 0.81
Compound (SMILES): O=C(N[C@@H]1Cc2ccccc2NC1=O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: ULRSAQLSHVWRKZ-MRXNPFEDSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against recombinant human liver glycogen phosphorylase a (HLGPa)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 339.78, ALogP 3.11, HBA 2, HBD 3, PSA 73.99, QED 0.67
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)CCCCC(=O)Nc3ccc(Cl)cc3Cl)cc1OC2(C)C
InChIKey: SLNVUXBYBRRXTA-FGZHOGPDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Evaluated for its binding affinity towards Cannabinoid receptor 1 (CB1)
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 530.54, ALogP 8.79, HBA 3, HBD 2, PSA 58.56, QED 0.28
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)CCCCC(=O)Nc3ccc(Cl)cc3)cc1OC2(C)C
InChIKey: QUXMLLOPSWHDBX-DNQXCXABSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Evaluated for its binding affinity towards Cannabinoid receptor 1 (CB1)
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 496.09, ALogP 8.13, HBA 3, HBD 2, PSA 58.56, QED 0.3
Compound (SMILES): CSc1nc(C)cc(Cl)c1NC(=O)N(Cc1ccc(Oc2ccc(F)cc2)cc1)C1CCCCCC1
InChIKey: HWECDXFJBZZQTI-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) from rabbit intestinal microsomes
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 528.09, ALogP 8.45, HBA 4, HBD 1, PSA 54.46, QED 0.25
Compound (SMILES): CCCCNCc1ccc2n1-c1ccccc1SC2c1ccc(OC)cc1OC
InChIKey: DHHGZODYFZPCFX-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Calcium antagonistic activity by measuring [3H]nitrendipine displacement from rat heart L-type [Ca2+] channel
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 408.57, ALogP 5.58, HBA 5, HBD 1, PSA 35.42, QED 0.49
Compound (SMILES): N=C(N)NCCCCCCC(=O)NC[C@@H]1CCCN1C(=O)[C@H](CO)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: LCEJEAOWCDKCBB-GMAHTHKFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin catalytic activity after 3 min pre incubation.
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 546.69, ALogP 1.02, HBA 6, HBD 6, PSA 177.71, QED 0.12