lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)c1ccc(C(=O)N2CCOCC2)cc1)C(C)(C)C)C(=O)C(F)(F)C(F)(F)F
InChIKey: NPVAQLMYRQNOIS-FKBYEOEOSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase in hamster lungs following 25 mg/kg pre-treatment before instillation of elastase.
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 646.65, ALogP 3.2, HBA 6, HBD 2, PSA 125.12, QED 0.4
Compound (SMILES): CC(C)C(NC(=O)C1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)N2CCOCC2)cc1)C(C)C)C(=O)C(F)(F)C(F)(F)F
InChIKey: YBCMZSPAMQULRR-RCSZBHJWSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase in hamster lungs following 25 mg/kg pre-treatment before instillation of elastase.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 694.7, ALogP 3.77, HBA 6, HBD 2, PSA 125.12, QED 0.37
Compound (SMILES): CS(=O)(=O)NCCN1CCC(CCC(=O)c2cc(Cl)c(N)cc2OCc2ccccc2)CC1
InChIKey: VSEREZKEOCOWEK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Compound was tested for binding affinity against 5-HT4 receptor in guinea pig striata using [3H]GR-113808 as radioligand
Measurement: Ki = 1.778 nM (pChEMBL 8.75)
Descriptors: MW 494.06, ALogP 3.73, HBA 6, HBD 2, PSA 101.73, QED 0.37
Compound (SMILES): CN(C)CC1(C)CC2c3ccccc3Cc3ccccc3N2O1
InChIKey: CQGTWGRGLDAJSE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for human cloned 5-hydroxytryptamine 2A receptor expressed in L929 cells using [125I]R91150 as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 308.43, ALogP 3.79, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): CC(C)Nc1nc2cc(NC(=O)C(C)NC(=O)OCc3ccccc3)ccc2c(=O)o1
InChIKey: DNCLRPWRPSXATH-UHFFFAOYSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P10210
Assay: Inhibitory activity against herpes simplex type 1 protease (HSV-1 pr).
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 424.46, ALogP 3.26, HBA 7, HBD 3, PSA 122.56, QED 0.53
Compound (SMILES): CC(C)Nc1nc2cc(N)ccc2c(=O)o1
InChIKey: QAPGTJXWAXLVJV-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 219.24, ALogP 1.59, HBA 5, HBD 2, PSA 81.15, QED 0.75
Compound (SMILES): CC(C)Nc1nc2ccccc2c(=O)o1
InChIKey: HBHNPPYDPGIZKY-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity against human leukocyte elastase was determined
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 204.23, ALogP 2.01, HBA 4, HBD 1, PSA 55.13, QED 0.81
Compound (SMILES): NCC1CCCCC1
InChIKey: AVKNGPAMCBSNSO-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 113.2, ALogP 1.53, HBA 1, HBD 1, PSA 26.02, QED 0.55
Compound (SMILES): CCCCCCCCn1c(=O)[nH]n(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)c1=O
InChIKey: PWNRWNDSJIDVON-LJAQVGFWSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity towards Beta-3 adrenergic receptor
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 608.76, ALogP 3.75, HBA 9, HBD 4, PSA 151.11, QED 0.13
Compound (SMILES): Nc1ccc(C#CCCN2CCC(Cc3ccc(F)cc3)CC2)cc1
InChIKey: SBPJSDPAXDUZCO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat using [3H]raclopride as radioligand
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 336.45, ALogP 4.1, HBA 2, HBD 1, PSA 29.26, QED 0.67
Compound (SMILES): C[C@H]1C=C2C=C[C@H](C)[C@H](CCC3C[C@@H](O)CC(=O)O3)[C@H]2[C@@H](OCc2ccc(F)cc2)C1
InChIKey: BJHHGFRLJBTPMS-HFFWVFNMSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibitory activity against rat liver HMG-CoA reductase enzyme
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 428.54, ALogP 4.96, HBA 4, HBD 1, PSA 55.76, QED 0.65
Compound (SMILES): C=CCC(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CCC3C[C@@H](O)CC(=O)O3)[C@H]21
InChIKey: IKPMDELXWPIPQR-GXPTYBKBSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibitory activity against rat liver HMG-CoA reductase enzyme
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 388.5, ALogP 3.73, HBA 5, HBD 1, PSA 72.83, QED 0.55
Compound (SMILES): CN(C(=O)OCc1ccccc1)C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: NWQXLBPAPDKSFG-MUUNZHRXSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 549.74, ALogP 5.21, HBA 5, HBD 0, PSA 70.16, QED 0.33
Compound (SMILES): NC(=O)c1nc2c(O)nc3cc(Cl)ccc3n2n1
InChIKey: IBNOKUIKTHTOBJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards N-methyl-D-aspartate glutamate receptor 1 in rat cortical membranes using [3H]glycine as radioligand
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 263.64, ALogP 0.74, HBA 6, HBD 2, PSA 106.4, QED 0.67
Compound (SMILES): O=C(O)Cc1nc2c(O)nc3cc(Cl)ccc3n2n1
InChIKey: VFXGXPHYNUGGDL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards N-methyl-D-aspartate glutamate receptor 1 in rat cortical membranes using [3H]glycine as radioligand
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 278.65, ALogP 1.26, HBA 6, HBD 2, PSA 100.61, QED 0.73
Compound (SMILES): CCCCCN1CCC(CCC(=O)c2cc(Cl)c(N)cc2OCc2cc(OC)cc(OC)c2)CC1
InChIKey: NMTNKAMKFPXCLP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Compound was tested for binding affinity against 5-HT4 receptor in guinea pig striata using [3H]GR-113808 as radioligand
Measurement: Ki = 0.8128 nM (pChEMBL 9.09000015258789)
Descriptors: MW 503.08, ALogP 6.38, HBA 6, HBD 1, PSA 74.02, QED 0.19
Compound (SMILES): COc1cc(NC(=O)c2ccc3ccc(C(=O)O)c(O)c3n2)cc(O)c1O
InChIKey: FVDVDZCXLFPDJY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro inhibition of recombinant integrase activity in a standard 3'-processing assay.
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 370.32, ALogP 2.31, HBA 7, HBD 5, PSA 149.21, QED 0.35
Compound (SMILES): O=C(/C=C/C#Cc1ccc(NS(=O)(=O)c2ccccc2)cc1)NO
InChIKey: IVTKCTFTVKYWIQ-WEVVVXLNSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibitory activity on partially purified recombinant human Histone deacetylase 1 (HDAC-1)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 342.38, ALogP 1.9, HBA 4, HBD 3, PSA 95.5, QED 0.34
Compound (SMILES): CCCCCCn1ncn(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)c1=O
InChIKey: WIUBNXGLGAMZDB-NDEPHWFRSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity towards Beta-3 adrenergic receptor
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 564.71, ALogP 3.68, HBA 9, HBD 3, PSA 131.14, QED 0.19
Compound (SMILES): CCCCCCn1cnn(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)c1=O
InChIKey: HONYGDGBHSDJFC-NDEPHWFRSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity towards Beta-3 adrenergic receptor
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 564.71, ALogP 3.68, HBA 9, HBD 3, PSA 131.14, QED 0.19
Compound (SMILES): O=C(CCN1CCN(c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)C1=O)N1CCCC1
InChIKey: QWTOGYQGEDWWIR-LJAQVGFWSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity towards Beta-3 adrenergic receptor
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 606.75, ALogP 3, HBA 7, HBD 3, PSA 135.18, QED 0.25
Compound (SMILES): O=C1N(CCCC(F)(F)F)CCN1c1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1
InChIKey: YAWRIOMDGOIDPB-SANMLTNESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity towards Beta-3 adrenergic receptor
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 591.66, ALogP 4.33, HBA 6, HBD 3, PSA 114.87, QED 0.26
Compound (SMILES): CCCCCCCCN1NCN(c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)C1=O
InChIKey: ZOEHOQJYIFQQCU-PMERELPUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro effective concentration against beta-3 adrenergic receptor.
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 594.78, ALogP 4.81, HBA 7, HBD 4, PSA 126.9, QED 0.17
Compound (SMILES): CN(CC(CCN1CCC(NC(=O)NCc2ccccc2)CC1)c1ccccc1)S(=O)(=O)c1ccccc1
InChIKey: AARBZINJGYTIMT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 534.73, ALogP 4.44, HBA 4, HBD 2, PSA 81.75, QED 0.38
Compound (SMILES): CCN(C(=O)NC)C1CCN(CCC(CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: LNVYOJZDFJEMLZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 486.68, ALogP 3.61, HBA 4, HBD 1, PSA 72.96, QED 0.56
Compound (SMILES): CNC(=O)NC1CCN(CCC(CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: RKVDJYGMZAFHDI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 458.63, ALogP 2.87, HBA 4, HBD 2, PSA 81.75, QED 0.61
Compound (SMILES): CCOc1c(OC)cc(Nc2ncnc3cc(OC)c(OC)cc23)cc1OC
InChIKey: VECJRCLVOQXPPA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibition of c-src tyrosine kinase.
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 385.42, ALogP 3.81, HBA 8, HBD 1, PSA 83.96, QED 0.63
Compound (SMILES): Nc1ccc(C#CCCN2CCC(O)(Cc3ccccc3)CC2)cc1
InChIKey: ISVKCDBNGIPSLZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat using [3H]raclopride as radioligand
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 334.46, ALogP 3.08, HBA 3, HBD 2, PSA 49.49, QED 0.67
Compound (SMILES): C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2cccc(Cl)c2)CC1
InChIKey: IGLPWWWATHZEEH-MUUNZHRXSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 655.22, ALogP 6.33, HBA 7, HBD 0, PSA 113.3, QED 0.11
Compound (SMILES): C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: OILSIBXMXYJNPI-GDLZYMKVSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 620.77, ALogP 5.68, HBA 7, HBD 0, PSA 113.3, QED 0.13
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2ccccn2)CC1
InChIKey: WZPVCQCUVPNFAG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: The concentration required to inhibit [3H]spiperone binding to dopamine receptor D2 in rat brain membranes (in vitro)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 408.53, ALogP 2.96, HBA 5, HBD 0, PSA 56.75, QED 0.65
Compound (SMILES): CN(C[C@@H](CCN1CCC2(CC1)C[S+]([O-])c1ccccc12)c1ccccc1)S(=O)(=O)c1ccccc1
InChIKey: VAJOGYQUKHOXAR-SUYFMZKJSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 522.74, ALogP 4.64, HBA 4, HBD 0, PSA 63.68, QED 0.4
Compound (SMILES): COc1cc2ncc(C#N)c(Oc3cc(OC)c(OC)c(OC)c3)c2cc1OC
InChIKey: GPJZGTQSMAWDIN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibition of c-src tyrosine kinase.
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 396.4, ALogP 3.94, HBA 8, HBD 0, PSA 92.06, QED 0.59
Compound (SMILES): CCCCCCCCN1CNN(c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)C1=O
InChIKey: ILSGJZDEZKVZFS-PMERELPUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro effective concentration against beta-3 adrenergic receptor.
Measurement: EC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 594.78, ALogP 4.81, HBA 7, HBD 4, PSA 126.9, QED 0.17
Compound (SMILES): COc1ccc(NC(=O)c2cccnc2)c([N+](=O)[O-])c1
InChIKey: ZHNVFWWIXPGJQY-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 273.25, ALogP 2.25, HBA 5, HBD 1, PSA 94.36, QED 0.68
Compound (SMILES): NC1CC1c1ccccc1
InChIKey: AELCINSCMGFISI-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 133.19, ALogP 1.5, HBA 1, HBD 1, PSA 26.02, QED 0.62
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2ncccn2)CC1
InChIKey: YTJUGWSTNZLRMM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: The concentration required to inhibit [3H]spiperone binding to dopamine receptor D2 in rat brain membranes (in vitro)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 409.52, ALogP 2.35, HBA 6, HBD 0, PSA 69.64, QED 0.64
Compound (SMILES): O=C(/C=C(\O)c1ccccc1)c1ccc2ccc(C(=O)O)c(O)c2n1
InChIKey: JJXBOVFTGRZPSQ-GDNBJRDFSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro inhibition of recombinant integrase activity in a standard 3'-processing assay.
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 335.31, ALogP 3.42, HBA 5, HBD 3, PSA 107.72, QED 0.38
Compound (SMILES): Nc1ccc(C#CCCN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: ZBDREQAUXIWPPQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat using [3H]raclopride as radioligand
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 318.46, ALogP 3.97, HBA 2, HBD 1, PSA 29.26, QED 0.68
Compound (SMILES): COc1ccc2c(O)c(S(=O)(=O)c3ccc(Cl)cc3)c(=O)oc2c1
InChIKey: LFXMPGOHPGDSCB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.78, ALogP 2.99, HBA 6, HBD 1, PSA 93.81, QED 0.72
Compound (SMILES): O=C(SCc1c(O)c2ccccc2oc1=O)c1ccccc1
InChIKey: AUVSDEFCPNVTSK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.35, ALogP 3.57, HBA 5, HBD 1, PSA 67.51, QED 0.75
Compound (SMILES): CCn1c(=O)c2nc(C(=O)O)nn2c2ccc(Cl)cc21
InChIKey: OLADZCCQHZHLFC-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards N-methyl-D-aspartate glutamate receptor 1 in rat cortical membranes using [3H]glycine as radioligand
Measurement: Ki = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 292.68, ALogP 1.42, HBA 6, HBD 1, PSA 89.49, QED 0.77
Compound (SMILES): CN(C[C@@H](CCN1CCC2(CC1)C[S+]([O-])c1ccccc12)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1
InChIKey: ITHOBZKJMFCARD-LHTANEHXSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity against human CCR5 receptor stably expressed in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as the radioligand
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 557.18, ALogP 5.29, HBA 4, HBD 0, PSA 63.68, QED 0.35
Compound (SMILES): O=C(NCc1ccc(O)c(O)c1)Nc1ccc2ccc(C(=O)O)c(O)c2n1
InChIKey: MOCKFXGGESYTHB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro inhibition of recombinant integrase activity in a standard 3'-processing assay.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.33, ALogP 2.37, HBA 6, HBD 6, PSA 152.01, QED 0.39
Compound (SMILES): CCCN(C(=O)OCc1ccc(C(N)=O)cc1)C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2cccc(Cl)c2)CC1
InChIKey: KIFOBRKKDFKEIA-GDLZYMKVSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 655.26, ALogP 5.75, HBA 6, HBD 1, PSA 113.25, QED 0.24
Compound (SMILES): CCOC(=O)CP(=O)(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)C(NC(=O)CC(C)C)C(C)C)C(C)C
InChIKey: GSDBAIBPJKAZKN-QOMKKIOMSA-N
Target: Penicillopepsin-1 (SINGLE PROTEIN), Penicillium janthinellum
UniProt: P00798
Assay: Binding affinity against penicillopepsin
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 519.62, ALogP 2.64, HBA 6, HBD 4, PSA 150.9, QED 0.19
Compound (SMILES): O=S(=O)(c1ccccc1)N(CCCN1CC=C(c2ccccc2)CC1)c1ccccc1
InChIKey: QWVPSLXKIGGBPP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: The concentration required to inhibit [3H]spiperone binding to dopamine receptor D2 in rat brain membranes (in vitro)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 432.59, ALogP 5.06, HBA 3, HBD 0, PSA 40.62, QED 0.5
Compound (SMILES): COC(=O)CCC1C(=S)N(C)c2ccccc21
InChIKey: XUVRAMTZZUYTTG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated EGFR tyrosine kinase activity using plasma membrane vesicles shed from cultured human A431 carcinoma cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 249.34, ALogP 2.5, HBA 3, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2ccc(Br)cc2)CC1
InChIKey: LGLMUFXNPSGLCJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: The concentration required to inhibit [3H]spiperone binding to dopamine receptor D2 in rat brain membranes (in vitro)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 486.44, ALogP 4.32, HBA 4, HBD 0, PSA 43.86, QED 0.54
Compound (SMILES): Oc1ccc(C#CCCN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: DQZBYMUDSJTGLY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12879
Assay: Antagonistic activity against NR1A/2A receptors in frog oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.45, ALogP 4.09, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: CJJCHMQYAVQPOO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley rat striatal membranes incubated for 40 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 441.98, ALogP 4.21, HBA 4, HBD 0, PSA 43.86, QED 0.59
Compound (SMILES): O=C(O)c1nc2c(O)nc3c([N+](=O)[O-])cc(Cl)cc3n2n1
InChIKey: HSDNAXAPRAAMSE-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards N-methyl-D-aspartate glutamate receptor 1 in rat cortical membranes using [3H]glycine as radioligand
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 309.62, ALogP 1.24, HBA 8, HBD 2, PSA 143.75, QED 0.53
Compound (SMILES): O=C(O)c1nc2c(O)nc3cc(Cl)c([N+](=O)[O-])cc3n2n1
InChIKey: ABINBWFVNGKXMJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards N-methyl-D-aspartate glutamate receptor 1 in rat cortical membranes using [3H]glycine as radioligand
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 309.63, ALogP 1.24, HBA 8, HBD 2, PSA 143.75, QED 0.53
Compound (SMILES): CCN(C(=O)OC)C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: AWHDRJBXLAKQNX-HSZRJFAPSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 487.67, ALogP 4.03, HBA 5, HBD 0, PSA 70.16, QED 0.51
Compound (SMILES): O=C(c1ccc(OCCN2CCCC2)nc1)c1c(-c2ccc(OCCN3CCCC3)cc2)sc2ccccc12
InChIKey: ZWXFJUPNUWRODU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 541.72, ALogP 6.14, HBA 7, HBD 0, PSA 54.9, QED 0.21
Compound (SMILES): NCCCCc1ccccc1
InChIKey: AGNFWIZBEATIAK-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 149.24, ALogP 1.97, HBA 1, HBD 1, PSA 26.02, QED 0.65
Compound (SMILES): CS(=O)(=O)N(CCCN1CC=C(c2ccccc2)CC1)c1cccc2ccccc12
InChIKey: SCPNMTOXHVHEIH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: The concentration required to inhibit [3H]spiperone binding to dopamine receptor D2 in rat brain membranes (in vitro)
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 420.58, ALogP 4.79, HBA 3, HBD 0, PSA 40.62, QED 0.55
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2noc3ccccc23)CC1
InChIKey: DAWLQXVXJZJFFV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: The concentration required to inhibit [3H]spiperone binding to dopamine receptor D2 in rat brain membranes (in vitro)
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 448.55, ALogP 3.7, HBA 6, HBD 0, PSA 69.89, QED 0.46
Compound (SMILES): C[C@H]1C=C2C=C[C@H](C)[C@H](CCC3C[C@@H](O)CC(=O)O3)[C@H]2[C@@H](OCc2ccc(Cl)cc2)C1
InChIKey: ADZPEGVGCRMCJB-HFFWVFNMSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibitory activity against rat liver HMG-CoA reductase enzyme
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 445, ALogP 5.48, HBA 4, HBD 1, PSA 55.76, QED 0.59
Compound (SMILES): C=CCO[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CCC3C[C@@H](O)CC(=O)O3)[C@H]21
InChIKey: LUWATWUCYPDVDW-BTRBWJCUSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibitory activity against rat liver HMG-CoA reductase enzyme
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 360.49, ALogP 3.81, HBA 4, HBD 1, PSA 55.76, QED 0.58
Compound (SMILES): C=C(C)CO[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CCC3C[C@@H](O)CC(=O)O3)[C@H]21
InChIKey: NHTHXZVTVJEHNY-IIIOEECLSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibitory activity against rat liver HMG-CoA reductase enzyme
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 374.52, ALogP 4.2, HBA 4, HBD 1, PSA 55.76, QED 0.56
Compound (SMILES): COc1cc(COc2cc(N)c(Cl)cc2C(=O)CCC2CCN(CCN(C)S(C)(=O)=O)CC2)cc(OC)c1
InChIKey: XZKKPBVSEZZNID-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Compound was tested for binding affinity against 5-HT4 receptor in guinea pig striata using [3H]GR-113808 as radioligand
Measurement: Ki = 0.4677 nM (pChEMBL 9.329999923706055)
Descriptors: MW 568.14, ALogP 4.08, HBA 8, HBD 1, PSA 111.4, QED 0.28
Compound (SMILES): O=C(NCc1ccc(O)c(O)c1O)c1ccc2ccc(C(=O)O)c(O)c2n1
InChIKey: IITSQEXMDOMDMJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro inhibition of recombinant integrase activity in a standard 3'-processing assay.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 370.32, ALogP 1.69, HBA 7, HBD 6, PSA 160.21, QED 0.38
Compound (SMILES): Oc1ccc2c(Cc3ccc(OCCN4CCCC4)nc3)c(-c3ccc(OCCN4CCCC4)cc3)sc2c1
InChIKey: DZKKCXFAEARBHV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 543.73, ALogP 6.21, HBA 7, HBD 1, PSA 58.06, QED 0.24
Compound (SMILES): N[C@H]1C(c2cccc(Br)c2)CC(=O)N(Cc2cccnc2)[C@@H]1c1ccc(O)cc1
InChIKey: IWCOMUSIVDXXJY-XGELLPRESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine brain farnesyltransferase (FTase) farnesylation of viral K-Ras
Measurement: IC50 > 3700 nM (pChEMBL 5.432000160217285)
Descriptors: MW 452.35, ALogP 4.13, HBA 4, HBD 2, PSA 79.45, QED 0.62
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: VGIGHGMPMUCLIQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from cloned human 5HT2A receptor in HEK298 cells
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 425.53, ALogP 3.7, HBA 4, HBD 0, PSA 43.86, QED 0.63
Compound (SMILES): Cc1ccc(N2CCN(CCCN3c4cccc5cccc(c45)S3(=O)=O)CC2)cc1
InChIKey: OFDXTWFEOOKPAV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: The concentration required to inhibit [3H]spiperone binding to dopamine receptor D2 in rat brain membranes (in vitro)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 421.57, ALogP 3.87, HBA 4, HBD 0, PSA 43.86, QED 0.63
Compound (SMILES): O=C1c2cccc3cccc(c23)N1CCCN1CC=C(c2ccccc2)CC1
InChIKey: RWOFMBJYEBXDKZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: The concentration required to inhibit [3H]spiperone binding to dopamine receptor D2 in rat brain membranes (in vitro)
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 368.48, ALogP 4.98, HBA 2, HBD 0, PSA 23.55, QED 0.63
Compound (SMILES): CN(C)CC1CC2c3ccccc3Cc3ccccc3N2O1
InChIKey: BTSCZNWXJQSJIE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity for human cloned Alpha-1A adrenergic receptor
Measurement: IC50 = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 294.4, ALogP 3.4, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CCNS(C)(=O)=O)CC1
InChIKey: UATDVRSFFGFTAI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 417.96, ALogP 2.15, HBA 6, HBD 2, PSA 101.73, QED 0.47
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCCN1CCCCC1
InChIKey: RLSGBCUXLRMTPF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 326.82, ALogP 2.96, HBA 5, HBD 1, PSA 64.79, QED 0.49
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(C)CC1
InChIKey: QQANKYGDNIJGAM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity against 5-HT4 receptor in rat esophageal muscularis mucosae
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 310.83, ALogP 3.24, HBA 4, HBD 1, PSA 55.56, QED 0.67
Compound (SMILES): CCCCN(C(=O)OC)C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: FCZXEHBROANXDI-RUZDIDTESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 515.72, ALogP 4.81, HBA 5, HBD 0, PSA 70.16, QED 0.41
Compound (SMILES): CCCN(C(=O)OC)C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: LQACCDOIKFQVHE-XMMPIXPASA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 501.69, ALogP 4.42, HBA 5, HBD 0, PSA 70.16, QED 0.46
Compound (SMILES): COc1cc2ncc(CO)c(Nc3cc(OC)c(OC)c(OC)c3)c2cc1OC
InChIKey: XMRKFLUBTWVUMM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibition of c-src tyrosine kinase.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.43, ALogP 3.51, HBA 8, HBD 2, PSA 91.3, QED 0.59
Compound (SMILES): CCOC(=O)c1cnc2cc(OC)c(OC)cc2c1Nc1cc(OC)c(OC)c(OC)c1
InChIKey: NSPRKBCGBIGEDX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibition of c-src tyrosine kinase.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.47, ALogP 4.2, HBA 9, HBD 1, PSA 97.37, QED 0.49
Compound (SMILES): CCCN(C(=O)OCc1ccc(C(N)=O)cc1)C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: OKAYRNKUARTJKT-SSEXGKCCSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 620.82, ALogP 5.09, HBA 6, HBD 1, PSA 113.25, QED 0.27
Compound (SMILES): CCCN(C(=O)OCc1cccc(C(N)=O)c1)C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2cccc(Cl)c2)CC1
InChIKey: AETDPCXHZHTWQD-GDLZYMKVSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 655.26, ALogP 5.75, HBA 6, HBD 1, PSA 113.25, QED 0.24
Compound (SMILES): COC(=O)CNC(=O)c1nc2c(O)nc3cc(Cl)ccc3n2n1
InChIKey: DDSXWSYMHKYLIG-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards N-methyl-D-aspartate glutamate receptor 1 in rat cortical membranes using [3H]glycine as radioligand
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 335.71, ALogP 0.54, HBA 8, HBD 2, PSA 118.71, QED 0.67
Compound (SMILES): O=C(NCCO)c1nc2c(O)nc3cc(Cl)ccc3n2n1
InChIKey: OVNSPCIZELQOQH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards N-methyl-D-aspartate glutamate receptor 1 in rat cortical membranes using [3H]glycine as radioligand
Measurement: Ki = 27700 nM (pChEMBL 4.559999942779541)
Descriptors: MW 307.7, ALogP 0.36, HBA 7, HBD 3, PSA 112.64, QED 0.64
Compound (SMILES): COc1cc(COc2cc(N)c(Cl)cc2C(=O)CCC2CCN(CCCNS(C)(=O)=O)CC2)cc(OC)c1
InChIKey: DXULJUSBHJWIDG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Compound was tested for binding affinity against 5-HT4 receptor in guinea pig striata using [3H]GR-113808 as radioligand
Measurement: Ki = 0.3388 nM (pChEMBL 9.470000267028809)
Descriptors: MW 568.14, ALogP 4.13, HBA 8, HBD 2, PSA 120.19, QED 0.2
Compound (SMILES): CN(C[C@@H](CCN1CCC2(CC1)CNc1ccccc12)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1
InChIKey: LFBWQMUZWRCTEN-XMMPIXPASA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 1199.5 nM (pChEMBL 5.920000076293945)
Descriptors: MW 524.13, ALogP 5.59, HBA 4, HBD 1, PSA 52.65, QED 0.42
Compound (SMILES): NCCOc1cc(-c2ccc[nH]2)c2c3c(ccc(F)c13)NC2=O
InChIKey: UCCQAENGEYATHZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: In vitro inhibition of Cyclin-dependent kinase 2
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 311.32, ALogP 2.88, HBA 3, HBD 3, PSA 80.14, QED 0.69
Compound (SMILES): O=C1c2ccccc2C(=O)N1CC1CC2c3ccccc3Cc3ccccc3N2O1
InChIKey: ZXIPGUHBRFTYRJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for human cloned 5-hydroxytryptamine 2A receptor expressed in L929 cells using [125I]R91150 as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 396.45, ALogP 4.14, HBA 4, HBD 0, PSA 49.85, QED 0.61
Compound (SMILES): CNCC1CC2c3ccccc3Cc3ccccc3N2O1
InChIKey: LCKBEOTXTNWYRG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for human cloned 5-hydroxytryptamine 2A receptor expressed in L929 cells using [125I]R91150 as radioligand
Measurement: IC50 = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 280.37, ALogP 3.06, HBA 3, HBD 1, PSA 24.5, QED 0.91
Compound (SMILES): O=C(NCc1ccc(O)c(O)c1)c1ccc2ccc(C(=O)O)c(O)c2n1
InChIKey: GFYMLRYNGZEAFF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 354.32, ALogP 1.98, HBA 6, HBD 5, PSA 139.98, QED 0.45
Compound (SMILES): O=C(Nc1ccc2ccc(C(=O)O)c(O)c2n1)c1ccccc1
InChIKey: QYXBWMKFRATWBW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro inhibition of recombinant integrase activity in a standard 3'-processing assay.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.29, ALogP 2.89, HBA 4, HBD 3, PSA 99.52, QED 0.69
Compound (SMILES): CCN1CCC(CCC(=O)c2cc(Cl)c(N)cc2OC)CC1
InChIKey: AATBBQHADVZFQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity against 5-HT4 receptor in rat esophageal muscularis mucosae
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 324.85, ALogP 3.63, HBA 4, HBD 1, PSA 55.56, QED 0.64
Compound (SMILES): CS(=O)(=O)Nc1ccc(C#CCN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: XUIIEFRDBMIDAY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat using [3H]raclopride as radioligand
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 382.53, ALogP 3.36, HBA 3, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): CCCCCCC/N=C1/C(=O)c2ccccc2C(O)=C1O
InChIKey: FPZKWUIFHRLYBJ-JXAWBTAJSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 287.36, ALogP 4.08, HBA 4, HBD 2, PSA 69.89, QED 0.77
Compound (SMILES): O=C1C(=O)c2ccccc2C(O)=C1Cc1ccc(Cl)cc1
InChIKey: XPNDGLZCLSCASE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 298.73, ALogP 3.62, HBA 3, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2ccccc2F)CC1
InChIKey: RYQFNVDIVFBVPT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley rat striatal membranes incubated for 40 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 425.53, ALogP 3.7, HBA 4, HBD 0, PSA 43.86, QED 0.63
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2nc3ccccc3s2)CC1
InChIKey: AADXJQSANSVKFN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: The concentration required to inhibit [3H]spiperone binding to dopamine receptor D2 in rat brain membranes (in vitro)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 464.62, ALogP 4.17, HBA 6, HBD 0, PSA 56.75, QED 0.44
Compound (SMILES): N#CS
InChIKey: ZMZDMBWJUHKJPS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I expressed in Escherichia coli
Measurement: Ki = 200000 nM (pChEMBL 3.700000047683716)
Descriptors: MW 59.09, ALogP 0.4, HBA 2, HBD 1, PSA 23.79, QED 0.32
Compound (SMILES): O=C(Nc1ccc(O)c(O)c1)c1ccc2ccc(C(=O)O)c(O)c2n1
InChIKey: FAEJJAIMPDXNDF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro inhibition of recombinant integrase activity in a standard 3'-processing assay.
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 340.29, ALogP 2.3, HBA 6, HBD 5, PSA 139.98, QED 0.36
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2ccccc2)CC1
InChIKey: AWSBXOYZYNLCBZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: The concentration required to inhibit [3H]spiperone binding to dopamine receptor D2 in rat brain membranes (in vitro)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 407.54, ALogP 3.56, HBA 4, HBD 0, PSA 43.86, QED 0.65
Compound (SMILES): Nc1ccc(C#CCCN2CCC(Cc3ccccc3)CC2)cc1N
InChIKey: SYYKYYJFGJHYGB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat using [3H]raclopride as radioligand
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 333.48, ALogP 3.55, HBA 3, HBD 2, PSA 55.28, QED 0.66
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2ccc(O)cc2)CC1
InChIKey: ZXCVMKUETOQIIM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: The concentration required to inhibit [3H]spiperone binding to dopamine receptor D2 in rat brain membranes (in vitro)
Measurement: IC50 = 508 nM (pChEMBL 6.289999961853027)
Descriptors: MW 423.54, ALogP 3.27, HBA 5, HBD 1, PSA 64.09, QED 0.68
Compound (SMILES): CC(=O)c1cccc(NC(=O)C(=O)c2c(O)oc3ccccc3c2=O)c1
InChIKey: CIVHFOCZTGGBIQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.31, ALogP 2.52, HBA 6, HBD 2, PSA 113.68, QED 0.55
Compound (SMILES): COc1ccc2c(O)c(S(=O)(=O)c3ccc(C)cc3)c(=O)oc2c1
InChIKey: MIMQIINYYNYLCQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.36, ALogP 2.65, HBA 6, HBD 1, PSA 93.81, QED 0.73
Compound (SMILES): COC(=O)C1CN(C)CC[C@@H]1OC(=O)c1ccc(I)cc1
InChIKey: HMWLKTRVDVHACM-ABLWVSNPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Compound was tested for inhibitory activity to displace [3H]WIN-35428 at dopamine transporter in Rat Striatal Membranes.
Measurement: IC50 = 8064 nM (pChEMBL 5.090000152587891)
Descriptors: MW 403.22, ALogP 1.94, HBA 5, HBD 0, PSA 55.84, QED 0.57
Compound (SMILES): c1ccc2c(c1)Oc1ccccc1S2
InChIKey: GJSGGHOYGKMUPT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Monoamine oxidase A (MAO A) in rat brain.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 200.26, ALogP 3.94, HBA 2, HBD 0, PSA 9.23, QED 0.54
Compound (SMILES): CCCCCCCCC(=O)NCC(=O)NCC1C2CCC(O2)C1C/C=C/CCCC(=O)O
InChIKey: SKEXRYFLGKXYGL-VQHVLOKHSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity was determined from the inhibition of [3H]-SQ 29,548 binding to Thromboxane A2 receptor in human platelet membranes.
Measurement: Kd = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 450.62, ALogP 3.96, HBA 4, HBD 3, PSA 104.73, QED 0.23
Compound (SMILES): O=C1CC(c2cccc(Br)c2)[C@H](NO)[C@@H](c2ccc(O)cc2)N1Cc1cccnc1
InChIKey: VKWPULMNRMJWFN-XGELLPRESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine brain farnesyltransferase (FTase) farnesylation of viral K-Ras
Measurement: IC50 > 3700 nM (pChEMBL 5.432000160217285)
Descriptors: MW 468.35, ALogP 4.15, HBA 5, HBD 3, PSA 85.69, QED 0.49
Compound (SMILES): CC(=O)OCCCOc1cc(-c2ccc[nH]2)c2c3c(ccc(F)c13)NC2=O
InChIKey: QOJOAVBAWGWCCH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: In vitro inhibition of Cyclin-dependent kinase 2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 368.36, ALogP 3.87, HBA 4, HBD 2, PSA 80.42, QED 0.51
Compound (SMILES): O=C(NCc1ccc(O)cc1O)c1ccc2ccc(C(=O)O)c(O)c2n1
InChIKey: XCUIQBHAIMNBMZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 354.32, ALogP 1.98, HBA 6, HBD 5, PSA 139.98, QED 0.48
Compound (SMILES): NCc1cccc(C#CCCN2CCC(Cc3ccccc3)CC2)c1
InChIKey: JRBBEWSIXBWGPM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat using [3H]raclopride as radioligand
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 332.49, ALogP 3.84, HBA 2, HBD 1, PSA 29.26, QED 0.84
Compound (SMILES): O=C1C(=O)c2ccccc2C(O)=C1CSc1ccc(Cl)cc1
InChIKey: QXGGYTCKICEBFY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 330.79, ALogP 4.17, HBA 4, HBD 1, PSA 54.37, QED 0.68
Compound (SMILES): NCC1CC2c3ccccc3Cc3ccccc3N2O1
InChIKey: YRZFLXOYFQEHFH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for human cloned 5-hydroxytryptamine 2A receptor expressed in L929 cells using [125I]R91150 as radioligand
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 266.34, ALogP 2.8, HBA 3, HBD 1, PSA 38.49, QED 0.86
Compound (SMILES): O=C(NCc1cc(O)cc(O)c1)c1ccc2ccc(C(=O)O)c(O)c2n1
InChIKey: KSKQSLOCLASKHX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro inhibition of recombinant integrase activity in a standard 3'-processing assay.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.32, ALogP 1.98, HBA 6, HBD 5, PSA 139.98, QED 0.48
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCC(c2ccccc2)CC1
InChIKey: IMZYYYXDGIFJFD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: The concentration required to inhibit [3H]spiperone binding to dopamine receptor D2 in rat brain membranes (in vitro)
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 406.55, ALogP 4.62, HBA 3, HBD 0, PSA 40.62, QED 0.62
Compound (SMILES): O=S1(=O)c2ccccc2-c2ccccc2N1CCCN1CC=C(c2ccccc2)CC1
InChIKey: CUSNRDWDRXFUFH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: The concentration required to inhibit [3H]spiperone binding to dopamine receptor D2 in rat brain membranes (in vitro)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 430.57, ALogP 5.04, HBA 3, HBD 0, PSA 40.62, QED 0.57
Compound (SMILES): O=C(O)CNC(=O)c1nc2c(O)nc3cc(Cl)ccc3n2n1
InChIKey: SNNADDJDZHDOPE-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards N-methyl-D-aspartate glutamate receptor 1 in rat cortical membranes using [3H]glycine as radioligand
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 321.68, ALogP 0.45, HBA 7, HBD 3, PSA 129.71, QED 0.64
Compound (SMILES): O=C1CC(c2cccc(Br)c2)[C@H]([N+](=O)[O-])[C@@H](c2ccc(O)cc2)N1Cc1ccc[n+]([O-])c1
InChIKey: PVKYXUTYJZDRCH-LQKDOSGMSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine brain farnesyltransferase (FTase) farnesylation of viral K-Ras
Measurement: IC50 > 3700 nM (pChEMBL 5.432000160217285)
Descriptors: MW 498.33, ALogP 3.69, HBA 5, HBD 1, PSA 110.62, QED 0.25
Compound (SMILES): COc1cc(-c2ccc[nH]2)c2c3c(ccc(F)c13)NC2=O
InChIKey: YZVUSTSAIKJMLH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: In vitro inhibition of Cyclin-dependent kinase 2
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 282.27, ALogP 3.55, HBA 2, HBD 2, PSA 54.12, QED 0.75
Compound (SMILES): CCNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIKey: PPKMTIIIVKXXCU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Monoamine oxidase A (MAO A) in rat brain.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 315.35, ALogP 1.81, HBA 4, HBD 1, PSA 80.31, QED 0.78
Compound (SMILES): Cn1c(SSc2c(CCCC(=O)O)c3ccccc3n2C)c(CCCC(=O)O)c2ccccc21
InChIKey: ODNORDFRKWRXFV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated EGFR tyrosine kinase activity using plasma membrane vesicles shed from cultured human A431 carcinoma cells
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 496.65, ALogP 6.28, HBA 6, HBD 2, PSA 84.46, QED 0.24