lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1Sc1cc(Cl)c(/C=C/C(=O)N2CCC(C(=O)O)CC2)cc1Cl
InChIKey: DSJXTYACXIVDIZ-VOTSOKGWSA-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 466.39, ALogP 5.49, HBA 4, HBD 1, PSA 66.84, QED 0.57
Compound (SMILES): CSc1cc(C)nc(SC)c1NC(=O)N(CCc1ccccc1)Cc1ccc(Oc2ccc(F)cc2)cc1
InChIKey: FYYJAFHMMHXLFL-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 547.72, ALogP 8.04, HBA 5, HBD 1, PSA 54.46, QED 0.2
Compound (SMILES): CCNS(=O)(=O)c1ccccc1-c1ccc(NC(=O)Cc2c[nH]c3ccc(C(=N)N)cc23)cc1
InChIKey: ASOXNJKDYONSBX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 475.57, ALogP 3.6, HBA 4, HBD 5, PSA 140.93, QED 0.2
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2C2Nc3cc(Cl)c(S(N)(=O)=O)cc3S(=O)(=O)N2)cc1
InChIKey: JSMUSIUOXWALQS-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 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 637.19, ALogP 5.03, HBA 8, HBD 3, PSA 149.07, QED 0.24
Compound (SMILES): Nc1ccc2nc(C(=O)O)cc(O)c2c1
InChIKey: QZEFSCNILAKRAL-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 16 (SINGLE PROTEIN), Homo sapiens
UniProt: P08138
Assay: Inhibition of [125I]- NGF binding to extracellular domain of p75 receptor
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 204.19, ALogP 1.22, HBA 4, HBD 3, PSA 96.44, QED 0.61
Compound (SMILES): CCC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS)C(=O)O
InChIKey: DNRUNTZPQDEDAQ-FMYDAXTQSA-N
Target: Peptidylglycine alpha-amidating monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14925
Assay: Inhibitory activity against peptidylglycine alpha-amidating monooxygenase (PAM) was determined
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 380.51, ALogP 2.04, HBA 4, HBD 4, PSA 95.5, QED 0.44
Compound (SMILES): Cc1cc(-c2ccccc2S(N)(=O)=O)ccc1NC(=O)Cc1c[nH]c2ccc(C(=N)N)cc12
InChIKey: DTKLHFBJFNIJDI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 461.55, ALogP 3.26, HBA 4, HBD 5, PSA 154.92, QED 0.22
Compound (SMILES): N=C(N)c1ccc2[nH]cc(CC(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3Cl)c2c1
InChIKey: PBYBUQXLDCNOOO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 481.97, ALogP 3.6, HBA 4, HBD 5, PSA 154.92, QED 0.21
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N[C@@H](CCCCN)C(=O)N3CCC(C)CC3)cc2c1
InChIKey: FNWMWTHQRHOAKY-QFIPXVFZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 447.6, ALogP 2.88, HBA 5, HBD 2, PSA 101.73, QED 0.58
Compound (SMILES): O=C(O)C1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(c3)OCCO4)c3ccccc23)CC1
InChIKey: ITUZNSWOVFKHBK-UXBLZVDNSA-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 (290-300)
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 475.57, ALogP 5.1, HBA 5, HBD 1, PSA 76.07, QED 0.52
Compound (SMILES): COc1ccccc1Sc1ccc(/C=C/C(=O)N2CCC(C(=O)O)CC2)c(C)c1
InChIKey: NYVZFKRSOAYVOZ-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
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 411.52, ALogP 4.49, HBA 4, HBD 1, PSA 66.84, QED 0.71
Compound (SMILES): CN(C)S(=O)(=O)c1ccccc1-c1ccc(NC(=O)Cc2c[nH]c3ccc(C(=N)N)cc23)cc1
InChIKey: OODKCJDFANDMGY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 475.57, ALogP 3.55, HBA 4, HBD 4, PSA 132.14, QED 0.24
Compound (SMILES): COc1ccccc1Sc1ccc(/C=C/C(=O)N2CCOCC2)c(C)c1C
InChIKey: RFJIOAWAUUVTFA-PKNBQFBNSA-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 (80-110)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 383.51, ALogP 4.34, HBA 4, HBD 0, PSA 38.77, QED 0.72
Compound (SMILES): O=C(Cc1cccc(F)c1)NC1CCN(Cc2ccc(I)cc2)CC1
InChIKey: XNLCHJASYSKSMZ-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 = 2.25 nM (pChEMBL 8.649999618530273)
Descriptors: MW 452.31, ALogP 3.75, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): COc1cc2c(cc1OC)-c1nn(CCCC(=O)O)c(=O)cc1CC2
InChIKey: JRJAGDNFPQPNEN-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 = 7560 nM (pChEMBL 5.119999885559082)
Descriptors: MW 344.37, ALogP 1.89, HBA 6, HBD 1, PSA 90.65, QED 0.86
Compound (SMILES): O=C(Cc1cccc(F)c1)NC1CCN(Cc2cccc(I)c2)CC1
InChIKey: FMRWDNZELYWSPQ-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 = 4.29 nM (pChEMBL 8.369999885559082)
Descriptors: MW 452.31, ALogP 3.75, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NCC(c1ccccc1)N1CCC(N2CCCCC2)CC1
InChIKey: VFTBMHHOSKDGPC-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 541.58, ALogP 6.07, HBA 3, HBD 1, PSA 35.58, QED 0.43
Compound (SMILES): O=C(CCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)NC(CCS)C(=O)O
InChIKey: PNSHFPPDCLOSSV-GGYWPGCISA-N
Target: Peptidylglycine alpha-amidating monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14925
Assay: Inhibitory activity against peptidylglycine alpha-amidating monooxygenase (PAM) was determined
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 414.53, ALogP 2.24, HBA 4, HBD 4, PSA 95.5, QED 0.42
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS)C(=O)O)OCc1ccccc1
InChIKey: GZERRIAXKNWCAC-ROUUACIJSA-N
Target: Peptidylglycine alpha-amidating monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14925
Assay: Inhibitory activity against peptidylglycine alpha-amidating monooxygenase (PAM) was determined
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 416.5, ALogP 2.41, HBA 5, HBD 4, PSA 104.73, QED 0.45
Compound (SMILES): N=C(N)c1ccc2[nH]cc(CC(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3F)c2c1
InChIKey: XYFITZMYNTXESY-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 465.51, ALogP 3.09, HBA 4, HBD 5, PSA 154.92, QED 0.22
Compound (SMILES): O=C(O)C1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(c3)OCCO4)c(Cl)c2)CC1
InChIKey: ZVEFYLSXTQFRDO-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(140-150)
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 459.95, ALogP 4.6, HBA 5, HBD 1, PSA 76.07, QED 0.66
Compound (SMILES): FC(F)(F)c1cc(COCC(c2ccccc2)N2CCN(Cc3nn[nH]n3)CC2)cc(C(F)(F)F)c1
InChIKey: QUARZWNHDPZJSZ-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 514.47, ALogP 4.31, HBA 6, HBD 1, PSA 70.17, QED 0.45
Compound (SMILES): O=C(Cc1ccsc1)NC1CCN(Cc2ccccc2)CC1
InChIKey: AELHXIOYKDLLHX-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 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 314.45, ALogP 3.07, HBA 3, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): O=C(/C=C/c1ccc(Sc2cccc(Cl)c2Cl)cc1)N1CCOCC1
InChIKey: GNGUAHGPWQMEFR-RMKNXTFCSA-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 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 394.32, ALogP 5.02, HBA 3, HBD 0, PSA 29.54, QED 0.68
Compound (SMILES): O=C(Cc1c[nH]cn1)NC1CCN(Cc2ccccc2)CC1
InChIKey: AFYKHGAHNGGNEL-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 = 248.36 nM (pChEMBL 6.610000133514404)
Descriptors: MW 298.39, ALogP 1.73, HBA 3, HBD 2, PSA 61.02, QED 0.88
Compound (SMILES): CN(C)CCCOc1ccccc1
InChIKey: XXSADNWJNBXHHF-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 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 179.26, ALogP 2.02, HBA 2, HBD 0, PSA 12.47, QED 0.64
Compound (SMILES): CN(CC(c1cccc2c1OCO2)N1CCC(N2CCCCC2)CC1)C(=O)C(c1ccccc1)c1ccccc1
InChIKey: ZWWUXEYLYPLWLP-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 539.72, ALogP 5.7, HBA 5, HBD 0, PSA 45.25, QED 0.37
Compound (SMILES): O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NCC(c1cccc2ccccc12)N1CCN(C2CCCCC2)CC1
InChIKey: KVDRGPNXKCVXGD-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 591.64, ALogP 7.23, HBA 3, HBD 1, PSA 35.58, QED 0.29
Compound (SMILES): Cc1cc(C)cc(CC(=O)NCC(c2ccc(Cl)c(Cl)c2)N2CCC(N3CCCCC3)CC2)c1
InChIKey: VLDIKRWPOVDEKL-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 502.53, ALogP 5.96, HBA 3, HBD 1, PSA 35.58, QED 0.51
Compound (SMILES): COc1ccccc1C(CNC(=O)Cc1cc(C)cc(C)c1)N1CCN(C2CCCCC2)CC1
InChIKey: HZEOYQIWCRCGNG-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 463.67, ALogP 4.66, HBA 4, HBD 1, PSA 44.81, QED 0.62
Compound (SMILES): CCOC(=O)/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: VWESXNFYLQAEJY-CMDGGOBGSA-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 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 441.29, ALogP 4.19, HBA 6, HBD 2, PSA 93.21, QED 0.44
Compound (SMILES): C#CCn1c(=O)c2[nH]cnc2n(Cc2ccccc2)c1=O
InChIKey: CFNMJQPREOPAPH-UHFFFAOYSA-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 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 280.29, ALogP 0.57, HBA 5, HBD 1, PSA 72.68, QED 0.71
Compound (SMILES): O=C(O)c1c(O)nnc2c1Cc1ccccc1-2
InChIKey: GUEUCKIWLCFFDS-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of glutathione reductase
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 228.21, ALogP 1.45, HBA 4, HBD 2, PSA 83.31, QED 0.66
Compound (SMILES): O=C(O)Cn1nc2c(cc1=O)CCCc1ccccc1-2
InChIKey: DURFZRHZHCCJLB-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 = 76200 nM (pChEMBL 4.119999885559082)
Descriptors: MW 270.29, ALogP 1.48, HBA 4, HBD 1, PSA 72.19, QED 0.9
Compound (SMILES): O=C(Cc1ccc(I)cc1)NC1CCN(Cc2ccccc2)CC1
InChIKey: ADPPMTYGDIDBNE-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 = 13.82 nM (pChEMBL 7.860000133514404)
Descriptors: MW 434.32, ALogP 3.61, HBA 2, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): O=C(Cc1cccc2ccccc12)NC1CCN(Cc2ccccc2)CC1
InChIKey: RXDZZUDFRICBKF-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 = 4.64 nM (pChEMBL 8.329999923706055)
Descriptors: MW 358.49, ALogP 4.16, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NCC(=O)O)C(=O)C(=O)O
InChIKey: OCAIFHUWTIDPNU-KSZLIROESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin.
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 482.58, ALogP 0.26, HBA 7, HBD 5, PSA 179.13, QED 0.17
Compound (SMILES): CNS(=O)(=O)c1ccccc1-c1ccc(NC(=O)Cc2c[nH]c3ccc(C(=N)N)cc23)cc1
InChIKey: HVUMPGMKFQRVGX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 461.55, ALogP 3.21, HBA 4, HBD 5, PSA 140.93, QED 0.21
Compound (SMILES): OCCN1CCN(C(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1
InChIKey: MIEXKAHSIFKIOA-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 476.46, ALogP 4.59, HBA 4, HBD 1, PSA 35.94, QED 0.57
Compound (SMILES): COC(=O)CN1CCN(C(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1
InChIKey: KYBTWYULZRXBGL-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 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 504.47, ALogP 4.77, HBA 5, HBD 0, PSA 42.01, QED 0.38
Compound (SMILES): O=C(Cc1ccccn1)NC1CCN(Cc2ccccc2)CC1
InChIKey: CPRCEPFARCOCOO-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 = 235.5 nM (pChEMBL 6.630000114440918)
Descriptors: MW 309.41, ALogP 2.4, HBA 3, HBD 1, PSA 45.23, QED 0.92
Compound (SMILES): N#Cc1c(-c2ccccc2)no[n+]1[O-]
InChIKey: PMYJGTWUVVVOFO-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human recombinant GR after 15 mins in presence of NADPH
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 187.16, ALogP 0.85, HBA 4, HBD 0, PSA 76.76, QED 0.62
Compound (SMILES): Cc1cc(C)c2c(c1)-c1nn(CCC(=O)O)c(=O)cc1CC2
InChIKey: GAVFGJYWNYCQIX-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 = 51500 nM (pChEMBL 4.289999961853027)
Descriptors: MW 298.34, ALogP 2.1, HBA 4, HBD 1, PSA 72.19, QED 0.94
Compound (SMILES): CNCCCOc1ccccc1
InChIKey: SBOUHGZVYFYWMK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Agonist activity to the human recombinant 5-hydroxytryptamine 1B receptor
Measurement: Ki = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 165.24, ALogP 1.67, HBA 2, HBD 1, PSA 21.26, QED 0.67
Compound (SMILES): NCCCOc1cccc2ccccc12
InChIKey: XZFFMGFSKCIBAO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Agonist activity to the human recombinant 5-hydroxytryptamine 1B receptor
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 201.27, ALogP 2.57, HBA 2, HBD 1, PSA 35.25, QED 0.77
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(C(=N)NO)c2)n1
InChIKey: PXWUQDADEQRCGM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X (FXa)
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 490.55, ALogP 3.05, HBA 7, HBD 5, PSA 163.19, QED 0.16
Compound (SMILES): O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NCC(c1cccc(C(F)(F)F)c1F)N1CCC(N2CCCCC2)CC1
InChIKey: WSPLCAUPQZBNRC-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 627.57, ALogP 7.23, HBA 3, HBD 1, PSA 35.58, QED 0.33
Compound (SMILES): C=CS(=O)(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: DECUBVXBHCLQNY-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 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 406.27, ALogP 3.42, HBA 6, HBD 2, PSA 96.87, QED 0.67
Compound (SMILES): O=C(Cc1ccccc1)NC1CCN(Cc2ccccc2F)CC1
InChIKey: AXSWKTVXBVOLPZ-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 = 10.16 nM (pChEMBL 7.989999771118164)
Descriptors: MW 326.42, ALogP 3.15, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3onc(N)c3c2)n1
InChIKey: GMAFNPQQRAPSHH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X (FXa)
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 488.53, ALogP 3.47, HBA 8, HBD 3, PSA 159.13, QED 0.34
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCN1C(=O)[C@@H](CC1CCCCC1)NCC(=O)O)C(=O)C(=O)O
InChIKey: SSNYJNZYMNRYCK-BBWFWOEESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin.
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 468.55, ALogP -0.13, HBA 7, HBD 5, PSA 179.13, QED 0.17
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1CCc2ccccc2N1
InChIKey: BQZZBFLBRMNDNM-LOYHVIPDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Concentration required to inhibit binding of [125I]-NDP-alpha-MSH from membranes prepared from CHO cells expressing human melanocortin subtype-4-receptor (MC4R)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 589.18, ALogP 5.28, HBA 6, HBD 2, PSA 92.15, QED 0.37
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CCCNC(=O)[C@H]3CNC[C@@H]3c3ccccc3)c2=O)cc1
InChIKey: UQZAAPHNGQIPOM-IZLXSDGUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Concentration required to inhibit binding of [125I]-NDP-alpha-MSH from membranes prepared from CHO cells expressing human melanocortin subtype-4-receptor (MC4R)
Measurement: IC50 = 1245 nM (pChEMBL 5.909999847412109)
Descriptors: MW 575.13, ALogP 5.1, HBA 7, HBD 2, PSA 85.25, QED 0.26
Compound (SMILES): O=C(CCc1ccccc1)NC(CCS)C(=O)O
InChIKey: MFKGMISRWBUCQL-UHFFFAOYSA-N
Target: Peptidylglycine alpha-amidating monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14925
Assay: Inhibitory activity against peptidylglycine alpha-amidating monooxygenase (PAM) was determined
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 267.35, ALogP 1.51, HBA 3, HBD 3, PSA 66.4, QED 0.66
Compound (SMILES): C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@@]43C)C1CCC2[C@]1(C)CO1
InChIKey: RUTUFQZITDCWGJ-RJTNGYIFSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular 17-alpha-hydroxylase
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 330.51, ALogP 4.72, HBA 2, HBD 1, PSA 32.76, QED 0.56
Compound (SMILES): O=C(c1ccc2nccnc2c1)N1CCCCC1
InChIKey: ANDGGVOPIJEHOF-UHFFFAOYSA-N
Target: Glutamate receptor AMPA 3/4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P19493
Assay: Inhibition of GluR3/4 rat in hippocampal neuron
Measurement: EC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 241.29, ALogP 2.26, HBA 3, HBD 0, PSA 46.09, QED 0.77
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)c1nnc(N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(N)=O)o1
InChIKey: JXHDGPYWPSSDBF-GVHXONKLSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Affinity for rat Tachykinin receptor 1 determined in displacement screening by using radioligand 3,4-[3H]-(L-Pro e2) SP.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 785.86, ALogP -0.07, HBA 13, HBD 9, PSA 288.36, QED 0.06
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)c1nc(N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(N)=O)no1
InChIKey: VZYLLTLVHIYUFQ-GVHXONKLSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Affinity for rat Tachykinin receptor 1 determined in displacement screening by using radioligand 3,4-[3H]-(L-Pro e2) SP.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 785.86, ALogP -0.07, HBA 13, HBD 9, PSA 288.36, QED 0.06
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)c1nnc(CN[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(N)=O)o1
InChIKey: WKTYNOYIZIHAIV-VWGYHWLBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Affinity for rat Tachykinin receptor 1 determined in displacement screening by using radioligand 3,4-[3H]-(L-Pro e2) SP.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 799.89, ALogP -0.39, HBA 13, HBD 9, PSA 288.36, QED 0.06
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1Br)Oc1ccccc1-3
InChIKey: SCEKQQXRGFNJTE-UCQKPKSFSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 444.37, ALogP 7.61, HBA 2, HBD 1, PSA 21.26, QED 0.42
Compound (SMILES): Cc1cccc(-c2cc(=O)c3cc(C)ccc3o2)c1
InChIKey: JAFAHOKDGKCLNO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 250.3, ALogP 4.08, HBA 2, HBD 0, PSA 30.21, QED 0.65
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccc(C)cc1)Oc1ccccc1-3
InChIKey: LIIUVDJGHOAMSK-IWIPYMOSSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 379.5, ALogP 7.16, HBA 2, HBD 1, PSA 21.26, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)c1n[nH]c(CN[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(N)=O)n1
InChIKey: DPOWJPPTNVAPOR-VWGYHWLBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Affinity for rat Tachykinin receptor 1 determined in displacement screening by using radioligand 3,4-[3H]-(L-Pro e2) SP.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 798.9, ALogP -0.66, HBA 12, HBD 10, PSA 291.01, QED 0.06
Compound (SMILES): C[C@H]1C[C@H](C)N1C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1
InChIKey: DUKNIHFTDAXJON-ORPLUIKVSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards 5-hydroxytryptamine 2C receptor using [125I]DOI as radioligand
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 335.45, ALogP 3.05, HBA 2, HBD 1, PSA 39.34, QED 0.87
Compound (SMILES): C[C@@H](C=O)C1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: XVPJEGGIGJLDQK-LYRYHICISA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular 17-alpha-hydroxylase
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 328.5, ALogP 4.97, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1)Oc1ccccc1-3
InChIKey: ZEZOALAOUQCQQW-HAHDFKILSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 365.48, ALogP 6.85, HBA 2, HBD 1, PSA 21.26, QED 0.51
Compound (SMILES): CN(C=O)C1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: SBYCBHGICFOMGP-AYSFWYFTSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular 17-alpha-hydroxylase
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 329.48, ALogP 3.98, HBA 2, HBD 0, PSA 37.38, QED 0.72
Compound (SMILES): C/C(C#N)=C1/CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@]12C
InChIKey: DVNPKQWDHKESQF-UEWFXCHRSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular 17-alpha-hydroxylase
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 323.48, ALogP 5.36, HBA 2, HBD 0, PSA 40.86, QED 0.56
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1cccc(F)c1F)Oc1ccccc1-3
InChIKey: WTHAQTMDPYYIEC-XKZIYDEJSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor
Measurement: Ki = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 401.46, ALogP 7.13, HBA 2, HBD 1, PSA 21.26, QED 0.47
Compound (SMILES): CC(=O)C1=CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C
InChIKey: YLFRRPUBVUAHSR-IQJXLZMJSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular 17-alpha-hydroxylase
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 314.47, ALogP 4.44, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): C[C@@H](O)C1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: QAAQQTDJEXMIMF-FWRAHLBOSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular 17-alpha-hydroxylase
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 318.5, ALogP 4.31, HBA 2, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): C[C@@H](C#N)C1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: PLXBBKZSBILMTD-LYRYHICISA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular 17-alpha-hydroxylase
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 325.5, ALogP 5.29, HBA 2, HBD 0, PSA 40.86, QED 0.66
Compound (SMILES): CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2
InChIKey: AUGQEEXBDZWUJY-NMAPUUFXSA-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 366.41, ALogP 1.12, HBA 7, HBD 1, PSA 94.59, QED 0.45
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1c(F)cccc1F)Oc1ccccc1-3
InChIKey: REAASUOBXJQINY-QRVIBDJDSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor
Measurement: Ki = 31.3 nM (pChEMBL 7.5)
Descriptors: MW 401.46, ALogP 7.13, HBA 2, HBD 1, PSA 21.26, QED 0.47
Compound (SMILES): COc1cccc(/C=C2\Oc3ccccc3-c3ccc4c(c32)C(C)=CC(C)(C)N4)c1
InChIKey: GWLDFNWDVYCDFE-IWIPYMOSSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor
Measurement: Ki = 53.3 nM (pChEMBL 7.269999980926514)
Descriptors: MW 395.5, ALogP 6.86, HBA 3, HBD 1, PSA 30.49, QED 0.51
Compound (SMILES): O=C(O)/C=C/c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: WIGNVYQMAXKHTQ-OWOJBTEDSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of S-COMT in Wistar rat liver assessed as metanephrine formation preincubated for 20 mins followed by addition of adrenaline as substrate and SAM measured after 5 mins by chromatographic analysis
Measurement: IC50 = 12.84 nM (pChEMBL 7.889999866485596)
Descriptors: MW 225.16, ALogP 1.1, HBA 5, HBD 3, PSA 120.9, QED 0.31
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H](C(=O)N[C@H](C)C(=O)NCCc1ccccc1)C(C)C
InChIKey: FDTYPVJUZDXPBM-DKLXNKCPSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity against abl SH2 domain of Platelet-derived growth factor receptor beta in Sf9 insect cells
Measurement: IC50 = 46200 nM (pChEMBL 4.329999923706055)
Descriptors: MW 576.59, ALogP 1.21, HBA 6, HBD 6, PSA 183.16, QED 0.18
Compound (SMILES): Fc1ccc(OCC2CCN(CC3CC3)CC2)cc1
InChIKey: GXKBHNBKDZPNIG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 263.36, ALogP 3.33, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): O=C(CCCN1CCC(C(=O)Cc2ccc(F)cc2)CC1)c1ccc(F)cc1
InChIKey: YRVVMHBYSCLKFD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 385.45, ALogP 4.45, HBA 3, HBD 0, PSA 37.38, QED 0.63
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)COc4ccccc4OC)CC3)nc(N)c2cc1OC
InChIKey: LPHYFVMMGUVREO-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: The binding affinity towards Alpha-1B adrenergic receptor in the COS cell line.
Measurement: Ki = 8.56 nM (pChEMBL 8.069999694824219)
Descriptors: MW 453.5, ALogP 1.97, HBA 9, HBD 1, PSA 112.27, QED 0.57
Compound (SMILES): Fc1ccc(COCC2CCN(CCc3ccccc3)CC2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: HIFJCNBECWLLBH-BTJKTKAUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 327.44, ALogP 4.3, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): COc1cc2nc(N3CCN(c4ccco4)CC3)nc(N)c2cc1OC
InChIKey: WESSELXZMWZPLT-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: The binding affinity towards Alpha-1B adrenergic receptor in the COS cell line.
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 355.4, ALogP 2.15, HBA 8, HBD 1, PSA 89.88, QED 0.76
Compound (SMILES): CSc1ccc(C(O)CC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: KTYAFUISADDFOQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 7364 nM (pChEMBL 5.130000114440918)
Descriptors: MW 341.52, ALogP 4.74, HBA 3, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): CCC(=O)Oc1cccc([N+](C)(C)C)c1
InChIKey: LWTBLXRZFDITBS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition acetylcholinesterase (AChE) enzyme.
Measurement: IC50 = 5970.35 nM (pChEMBL 5.21999979019165)
Descriptors: MW 208.28, ALogP 2.2, HBA 2, HBD 0, PSA 26.3, QED 0.43
Compound (SMILES): CC(=O)Oc1ccc(C)c([N+](C)(C)C)c1
InChIKey: CKKVAQWWMPPXLE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition acetylcholinesterase (AChE) enzyme.
Measurement: IC50 = 5333.35 nM (pChEMBL 5.269999980926514)
Descriptors: MW 208.28, ALogP 2.12, HBA 2, HBD 0, PSA 26.3, QED 0.42
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccc(Cl)cc1)Oc1ccccc1-3
InChIKey: LXQBMPWGJWJKRK-UCQKPKSFSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 399.92, ALogP 7.5, HBA 2, HBD 1, PSA 21.26, QED 0.46
Compound (SMILES): O=C(Cc1ccc(F)cc1)CC1CCN(Cc2ccccc2)CC1.O=C(O)/C=C\C(=O)O
InChIKey: AKDUBQMSZOFGBK-BTJKTKAUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 325.43, ALogP 4.24, HBA 2, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): c1ccc(OCC2CCN(CC3CC3)CC2)cc1
InChIKey: LBTGMWREZZLOAH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 3169 nM (pChEMBL 5.5)
Descriptors: MW 245.37, ALogP 3.19, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): O.O=C(CC1CCN(Cc2ccccc2)CC1)c1ccc(F)cc1.O=C(O)/C=C\C(=O)O
InChIKey: MEFLEUFNMOAVAR-FJOGWHKWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 311.4, ALogP 4.31, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): CN1C(=O)c2c(nn(C)c2Cc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: CXGWFTLCSUOWTG-KGLIPLIRSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of phosphodiesterase 5 from bovine lung
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 335.41, ALogP 2.19, HBA 5, HBD 0, PSA 53.73, QED 0.85
Compound (SMILES): C=CC[N+](C)(C)c1ccc(CCC(=O)CCc2ccc([N+](C)(C)CC=C)cc2)cc1
InChIKey: ZAEXMNKDGJNLTA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE by Ellman's method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 406.61, ALogP 5.33, HBA 1, HBD 0, PSA 17.07, QED 0.34
Compound (SMILES): CCC(=O)Oc1ccc(C)c([N+](C)(C)C)c1
InChIKey: CZVATJJPBCSTOP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition acetylcholinesterase (AChE) enzyme.
Measurement: IC50 = 69023.98 nM (pChEMBL 4.159999847412109)
Descriptors: MW 222.31, ALogP 2.51, HBA 2, HBD 0, PSA 26.3, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc(OCC2CCN(CC3CC3)CC2)cc1
InChIKey: HFMGOZRRGHHPQV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 3154 nM (pChEMBL 5.5)
Descriptors: MW 301.47, ALogP 4.48, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): C[C@@H]1C[C@@H](C)N1C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1
InChIKey: DUKNIHFTDAXJON-RCZCSUKSSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards 5-hydroxytryptamine 2C receptor using [125I]DOI as radioligand
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 335.45, ALogP 3.05, HBA 2, HBD 1, PSA 39.34, QED 0.87
Compound (SMILES): CCCCCCCC(=O)OC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RVTGSJHDHAUAAQ-UFYCRDLUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity to cloned human growth hormone secretagogue receptor type 1 in a competitive binding assay with [35S]MK-0677 as a radiolabeled ligand
Measurement: IC50 = 889 nM (pChEMBL 6.050000190734863)
Descriptors: MW 521.62, ALogP -0.98, HBA 8, HBD 6, PSA 202.94, QED 0.1
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)c1n[nH]c(N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(N)=O)n1
InChIKey: XILSDICFUGMUKL-GVHXONKLSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Affinity for rat Tachykinin receptor 1 determined in displacement screening by using radioligand 3,4-[3H]-(L-Pro e2) SP.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 784.88, ALogP -0.33, HBA 12, HBD 10, PSA 291.01, QED 0.06
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1cccc(C)c1)Oc1ccccc1-3
InChIKey: UEBROVUAEMVCJX-IWIPYMOSSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor
Measurement: Ki = 39.7 nM (pChEMBL 7.400000095367432)
Descriptors: MW 379.5, ALogP 7.16, HBA 2, HBD 1, PSA 21.26, QED 0.48
Compound (SMILES): CN1C(=O)c2c(Cc3ccccc3)nn(C)c2N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: RRAGPFPILYFBOY-HIFRSBDPSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of phosphodiesterase 5 from bovine lung
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 335.41, ALogP 2.19, HBA 5, HBD 0, PSA 53.73, QED 0.85
Compound (SMILES): CCC(=O)Oc1cc([N+](C)(C)C)ccc1C
InChIKey: MNIMLCHZPSYBJD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition acetylcholinesterase (AChE) enzyme.
Measurement: IC50 = 3767.04 nM (pChEMBL 5.420000076293945)
Descriptors: MW 222.31, ALogP 2.51, HBA 2, HBD 0, PSA 26.3, QED 0.45
Compound (SMILES): O.O=C(Cc1ccc(F)cc1)C1CCN(Cc2ccccc2)CC1.O=C(O)/C=C\C(=O)O
InChIKey: OCAFWPHCHIRSMQ-FJOGWHKWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 4561 nM (pChEMBL 5.340000152587891)
Descriptors: MW 311.4, ALogP 3.85, HBA 2, HBD 0, PSA 20.31, QED 0.84
Compound (SMILES): OC(Cc1ccc(F)cc1)C1CCN(CCCCc2ccccc2)CC1
InChIKey: FIFLUTNSIVHHPL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 355.5, ALogP 4.46, HBA 2, HBD 1, PSA 23.47, QED 0.71
Compound (SMILES): O.OC(Cc1ccc(F)cc1)C1CCN(CCCc2ccccc2)CC1
InChIKey: CSGALTMQYNFREC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 341.47, ALogP 4.07, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): O.OCc1ccc(OCC2CCN(CC3CC3)CC2)cc1
InChIKey: NUOXZJFEVXQQIC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 275.39, ALogP 2.68, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): O=C(CC1CCN(CCc2ccccc2)CC1)c1ccc(F)cc1
InChIKey: IMURQBPPOHDZAC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 325.43, ALogP 4.35, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): Oc1ccc2c(c1)OC[C@H]1c3cc4c(cc3O[C@@H]21)OCO4
InChIKey: HUKSJTUUSUGIDC-ZBEGNZNMSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells preincubated for 10 mins followed by addition of benzylamine as substrate
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 284.27, ALogP 2.73, HBA 5, HBD 1, PSA 57.15, QED 0.81
Compound (SMILES): CN1C(=O)c2c(nn(C)c2Cc2ccccc2)N2CC3(CCCC3)N=C12
InChIKey: FDOVMJSEGUQXQX-UHFFFAOYSA-N
Target: Phosphodiesterase 3B (SINGLE PROTEIN), Bos taurus
UniProt: E1BN64
Assay: Inhibition of Phosphodiesterase 3 from bovine heart
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 349.44, ALogP 2.59, HBA 5, HBD 0, PSA 53.73, QED 0.84
Compound (SMILES): CC(=O)Oc1cc([N+](C)(C)C)ccc1C
InChIKey: VUELVPNZILZURJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition acetylcholinesterase (AChE) enzyme.
Measurement: IC50 = 659.17 nM (pChEMBL 6.179999828338623)
Descriptors: MW 208.28, ALogP 2.12, HBA 2, HBD 0, PSA 26.3, QED 0.42
Compound (SMILES): O.O=C(Cc1ccc(F)cc1)C1CCN(Cc2ccncc2)CC1.O=C(O)/C=C\C(=O)O
InChIKey: HDLHUSDCHOGWOI-FJOGWHKWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.39, ALogP 3.24, HBA 3, HBD 0, PSA 33.2, QED 0.85
Compound (SMILES): COc1ccc(-c2ccc(OCC3CCN(CC4CC4)CC3)cc2)cc1.O
InChIKey: YHSKXNMKMVCGHF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 7217 nM (pChEMBL 5.139999866485596)
Descriptors: MW 351.49, ALogP 4.86, HBA 3, HBD 0, PSA 21.7, QED 0.71
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)CC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: ZFNICZSXJSDSLP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.5, ALogP 3.58, HBA 4, HBD 0, PSA 54.45, QED 0.73
Compound (SMILES): Fc1ccc(-c2ccc(OCC3CCN(CC4CC4)CC3)cc2)cc1
InChIKey: NSAGPFMSGUVVAX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.45, ALogP 4.99, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): c1ccc(Oc2ccc(OCC3CCN(CC4CC4)CC3)cc2)cc1
InChIKey: VDAGLALCXOCSPL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.46, ALogP 4.98, HBA 3, HBD 0, PSA 21.7, QED 0.71
Compound (SMILES): CC(O)c1ccc(OCC2CCN(CC3CC3)CC2)cc1
InChIKey: GTKCLGFNNRQQBP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.42, ALogP 3.24, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): Cc1ccc(/C(=C\CN2CCCC2)c2cccc(/C=C/C(=O)O)n2)cc1
InChIKey: PWACSDKDOHSSQD-IUTFFREVSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 348.45, ALogP 4.02, HBA 3, HBD 1, PSA 53.43, QED 0.8
Compound (SMILES): O.O=[N+]([O-])c1ccc(OCC2CCN(CC3CC3)CC2)cc1
InChIKey: OOFSLWMOSLZTBV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 290.36, ALogP 3.1, HBA 4, HBD 0, PSA 55.61, QED 0.6
Compound (SMILES): CS(=O)(=O)c1ccc(OCC2CCN(CC3CC3)CC2)cc1
InChIKey: ZAQNWWFJFHEQJS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.46, ALogP 2.59, HBA 4, HBD 0, PSA 46.61, QED 0.81
Compound (SMILES): O=C(CC1CCN(CCc2ccc(C(F)(F)F)cc2)CC1)c1ccc(F)cc1
InChIKey: JXDNMESNLICMIF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 393.42, ALogP 5.37, HBA 2, HBD 0, PSA 20.31, QED 0.49
Compound (SMILES): COc1cc2nc(N3CCc4c(ccc5ccccc45)C3)nc(N)c2cc1OC
InChIKey: DSUCOQWPXQJBBD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory concentration against 5-hydroxytryptamine 1A receptor (Inactive at >1000 nM concentration)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 386.46, ALogP 3.95, HBA 6, HBD 1, PSA 73.5, QED 0.57
Compound (SMILES): COc1cc2nc(N3CCc4ccccc4C3)nc(N)c2cc1OC
InChIKey: AMHBGRVKWJLMMP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory concentration against 5-hydroxytryptamine 1A receptor (Inactive at >1000 nM concentration)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 336.39, ALogP 2.79, HBA 6, HBD 1, PSA 73.5, QED 0.79
Compound (SMILES): O=C(CC1CCN(Cc2ccc(F)cc2)CC1)c1ccc(F)cc1
InChIKey: RTAGZKGOWFALLV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 608 nM (pChEMBL 6.21999979019165)
Descriptors: MW 329.39, ALogP 4.45, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CC(=O)c1ccc(OCC2CCN(CC3CC3)CC2)cc1
InChIKey: LZAQJTAZLIPRTH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 287.4, ALogP 3.39, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): CC(=O)Oc1cccc([N+](C)(C)C)c1C
InChIKey: ADCFWPUIUIMSJH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition acetylcholinesterase (AChE) enzyme.
Measurement: IC50 = 40831.94 nM (pChEMBL 4.389999866485596)
Descriptors: MW 208.28, ALogP 2.12, HBA 2, HBD 0, PSA 26.3, QED 0.42
Compound (SMILES): CC(=O)Oc1cccc([N+](C)(C)C)c1
InChIKey: OEUQDGNNEYCCQW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition acetylcholinesterase (AChE) enzyme.
Measurement: IC50 = 3013.01 nM (pChEMBL 5.519999980926514)
Descriptors: MW 194.25, ALogP 1.81, HBA 2, HBD 0, PSA 26.3, QED 0.41