lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cn1cc(Cc2cnc(C(F)(F)F)nc2)c(=O)nc1SCc1ccc(F)cc1)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: UAOQTJJHAKYYAY-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against human lipoprotein associated phospholipase A2 (Lp-PLA2)
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 633.07, ALogP 5.08, HBA 8, HBD 0, PSA 84.22, QED 0.15
Compound (SMILES): C=CCN
InChIKey: VVJKKWFAADXIJK-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 = 7512.3 nM (pChEMBL 5.119999885559082)
Descriptors: MW 57.1, ALogP 0.13, HBA 1, HBD 1, PSA 26.02, QED 0.43
Compound (SMILES): CCC(O)(c1ccccc1)c1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1
InChIKey: XIWKBSHVWSHLTA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of Phosphodiesterase-4A (PDE4)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 542.53, ALogP 5.94, HBA 5, HBD 1, PSA 78.52, QED 0.14
Compound (SMILES): O=C(O)CN1C(=O)C(=O)N(Cc2ccc(Cl)cc2Cl)C1=O
InChIKey: QWXSGSDKGGYSSJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: In vitro inhibitory activity against rat lens Aldose reductase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 331.11, ALogP 1.37, HBA 4, HBD 1, PSA 94.99, QED 0.66
Compound (SMILES): Cn1cc(Cc2cn(CCCC(=O)N3CCN(c4ccc(Cl)c(Cl)c4)CC3)c(SCc3ccc(F)cc3)nc2=O)cnc1=O
InChIKey: HEUWEERTGOYKDN-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against human lipoprotein associated phospholipase A2 (Lp-PLA2)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 657.6, ALogP 4.8, HBA 9, HBD 0, PSA 93.33, QED 0.18
Compound (SMILES): Cn1cc(Cc2cn(CCCC(=O)N3CCN(c4ccc(C(F)(F)F)cc4)CC3)c(SCc3ccc(F)cc3)nc2=O)cn1
InChIKey: XBMDGKQGWJFSBP-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against human lipoprotein associated phospholipase A2 (Lp-PLA2)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 628.7, ALogP 5.15, HBA 8, HBD 0, PSA 76.26, QED 0.14
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N(C)Cc1ccccc1
InChIKey: JKLUBQRRYDQSHG-NSOVKSMOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 505.7, ALogP 4.87, HBA 3, HBD 2, PSA 78.51, QED 0.43
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1
InChIKey: KSQVWJZRTGUBBM-DQEYMECFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 471.69, ALogP 4.47, HBA 3, HBD 2, PSA 78.51, QED 0.45
Compound (SMILES): O=C(CN1CCOCC1)NCc1ccccc1
InChIKey: MARBJSDTJFJORF-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 234.3, ALogP 0.63, HBA 3, HBD 1, PSA 41.57, QED 0.83
Compound (SMILES): CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(=O)NCCNC(=O)OC(C)(C)C)nc3n2)CC1
InChIKey: MVTPOBLUFCMSQU-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Ability to prevent phosphorylation of isolated mouse PDGF receptor beta
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 632.6, ALogP 4.69, HBA 9, HBD 4, PSA 136.64, QED 0.23
Compound (SMILES): Nc1ncc2cc(-c3c(Br)cccc3Br)c(N)nc2n1
InChIKey: HGIPWJYTPOHUGK-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Ability to prevent phosphorylation of isolated mouse PDGF receptor beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 395.06, ALogP 3.38, HBA 5, HBD 2, PSA 90.71, QED 0.66
Compound (SMILES): CCN(CC)CCCNc1ncc2cc(-c3c(Br)cccc3Br)c(N)nc2n1
InChIKey: KICNNRAJZZOWST-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Ability to prevent phosphorylation of isolated mouse PDGF receptor beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 508.26, ALogP 4.94, HBA 6, HBD 2, PSA 79.96, QED 0.42
Compound (SMILES): CCN(CC)CCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)NC(C)C)nc2n1
InChIKey: CRQMGAADPYRSGJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Ability to prevent phosphorylation of isolated mouse PDGF receptor beta
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 504.47, ALogP 5.67, HBA 6, HBD 3, PSA 95.07, QED 0.31
Compound (SMILES): CCCCCCCCCCCCN(C)C(=O)Cn1cc(Cc2cnc(OC)nc2)c(=O)nc1SCc1ccc(F)cc1
InChIKey: PHQCODPCXIGJGK-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against human lipoprotein associated phospholipase A2 (Lp-PLA2)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 597.8, ALogP 6.44, HBA 8, HBD 0, PSA 90.21, QED 0.09
Compound (SMILES): CCCCN(C)C(=O)C(NC(C)=O)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: QEADWPXQYKXFEG-ZFQMDJOTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: In vitro inhibitory activity of compound against influenza neuraminidase A
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 355.44, ALogP -0.5, HBA 4, HBD 4, PSA 151.11, QED 0.34
Compound (SMILES): CC(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: IKCRXUGKDADBIW-KSEDJXDUSA-N
Target: HLA class II histocompatibility antigen, DR beta 3 chain (SINGLE PROTEIN), Homo sapiens
UniProt: P79483
Assay: Ability to compete for binding to Class II MHC using ELISA assay.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 884, ALogP -2.72, HBA 11, HBD 12, PSA 368.72, QED 0.03
Compound (SMILES): N=C(N)NC(=O)c1nc(Cl)c(N)nc1N
InChIKey: XSDQTOBWRPYKKA-UHFFFAOYSA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15245
Assay: Inhibition of 4-(4-(dimethylamino)styryl)-N-methylpyridinium uptake at human OCT1 expressed in HEK293 cells by confocal microscopy
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 229.63, ALogP -1.08, HBA 6, HBD 5, PSA 156.79, QED 0.3
Compound (SMILES): CC(O)C1CCN(CCC(CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: PEWKICBBWGQLAD-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]- NKA from human NK-2 receptor expressed in MEL cells
Measurement: Ki = 33.5 nM (pChEMBL 7.46999979019165)
Descriptors: MW 463.45, ALogP 5.33, HBA 3, HBD 1, PSA 43.78, QED 0.58
Compound (SMILES): Nc1cc2nc(C(=O)O)cc(Cc3ccc(O)c(O)c3)c2cc1O
InChIKey: IUUQQZASOWMOPT-UHFFFAOYSA-N
Target: Insulin-like growth factor-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P24593
Assay: Ability of compound to displace Insulin-Like Growth Factor (IGF-I) from its binding to Insulin-like growth factor binding protein 5 (IGFBP-5)
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 326.31, ALogP 2.22, HBA 6, HBD 5, PSA 136.9, QED 0.37
Compound (SMILES): CCCc1cc(-c2ccc(Cn3c(CC)nc4c(C)cc(C)nc43)cc2)c(S(=O)(=O)NC(=O)c2ccccc2)s1
InChIKey: YJLAWXLOGDXVDR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Inhibition of Angiotensin II receptor type 1 in rabbit aorta binding assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 572.76, ALogP 6.46, HBA 7, HBD 1, PSA 93.95, QED 0.22
Compound (SMILES): O=C(c1ccccc1)C(F)(F)F
InChIKey: KZJRKRQSDZGHEC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibitory concentration against Fatty-acid amide hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 174.12, ALogP 2.43, HBA 1, HBD 0, PSA 17.07, QED 0.6
Compound (SMILES): CC/C(=N\O)C1CCN(CCC(CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: PZTWDJKSLNKKSA-XLVZBRSZSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]- NKA from human NK-2 receptor expressed in MEL cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 490.48, ALogP 6.19, HBA 4, HBD 1, PSA 56.14, QED 0.26
Compound (SMILES): CC/C(=N\OC)C1CCN(CCC(CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: ROELAUJFKDTXQN-URGPHPNLSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]- NKA from human NK-2 receptor expressed in MEL cells
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 504.5, ALogP 6.36, HBA 4, HBD 0, PSA 45.14, QED 0.28
Compound (SMILES): O=C(O)c1cc2cc(O)c(O)cc2c(C(=O)c2ccc(C(F)(F)F)cc2)n1
InChIKey: JUTGUXZPCAMMMJ-UHFFFAOYSA-N
Target: Insulin-like growth factor-binding protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17936
Assay: Ability to displace Insulin-Like Growth Factor (IGF-I) from its binding to human insulin-like growth factor binding protein 3 (hIGFBP-3)
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 377.27, ALogP 3.59, HBA 5, HBD 3, PSA 107.72, QED 0.48
Compound (SMILES): O=C(O)c1cc(Cc2ccc(O)c(O)c2)c2cc(O)c(O)cc2n1
InChIKey: AJWXUVRPFWMLEJ-UHFFFAOYSA-N
Target: Insulin-like growth factor-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P24593
Assay: Ability of compound to displace Insulin-Like Growth Factor (IGF-I) from its binding to Insulin-like growth factor binding protein 5 (IGFBP-5)
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 327.29, ALogP 2.35, HBA 6, HBD 5, PSA 131.11, QED 0.47
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: STCNWHUDUYCQCI-BGBLQRQTSA-N
Target: HLA class II histocompatibility antigen, DR beta 3 chain (SINGLE PROTEIN), Homo sapiens
UniProt: P79483
Assay: Ability to compete for binding to Class II MHC using ELISA assay.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 866.06, ALogP -2.89, HBA 12, HBD 12, PSA 351.65, QED 0.03
Compound (SMILES): CN(CC(CCN1CCC(C(C)(C)O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1
InChIKey: DAJSDTWHSJMFGK-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]- NKA from human NK-2 receptor expressed in MEL cells
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 477.48, ALogP 5.72, HBA 3, HBD 1, PSA 43.78, QED 0.53
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: PJPBVOAEXHKPAB-WOJBJXKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity for Cannabinoid receptor 1 by the ability to displace radiolabeled CP-55940 from purified rat forebrain synaptosomes
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 370.58, ALogP 7.25, HBA 2, HBD 1, PSA 29.46, QED 0.42
Compound (SMILES): O=C(O)c1cc2cc(O)c(O)cc2c(C(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)c(F)c2)n1
InChIKey: GUQWCVHSIGJLJE-UHFFFAOYSA-N
Target: Insulin-like growth factor-binding protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17936
Assay: Ability to displace Insulin-Like Growth Factor (IGF-I) from its binding to human insulin-like growth factor binding protein 3 (hIGFBP-3)
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 487.36, ALogP 5.53, HBA 6, HBD 3, PSA 116.95, QED 0.19
Compound (SMILES): CCc1c(C)nc(O)c(NC(=O)CCCCCCCCC(=O)OC)c1Cc1cc(C)cc(C)c1
InChIKey: OTYDPFAPOGOLMC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required to achieve 50% inhibition of HIV-1 LAI replication in human T4 lymphoblastoid CEM-SS cells.
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.64, ALogP 6.1, HBA 5, HBD 2, PSA 88.52, QED 0.27
Compound (SMILES): O=C(O)c1cc(Cc2ccc(O)c(O)c2)c2cc(O)c(F)cc2n1
InChIKey: KXVFUHBCTIHXTR-UHFFFAOYSA-N
Target: Insulin-like growth factor-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P24593
Assay: Ability of compound to displace Insulin-Like Growth Factor (IGF-I) from its binding to Insulin-like growth factor binding protein 5 (IGFBP-5)
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 329.28, ALogP 2.78, HBA 5, HBD 4, PSA 110.88, QED 0.55
Compound (SMILES): CCC(=O)C1CCN(CCC(CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: FDCLRKXPPRFSKU-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]- NKA from human NK-2 receptor expressed in MEL cells
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 475.46, ALogP 5.93, HBA 3, HBD 0, PSA 40.62, QED 0.45
Compound (SMILES): CCCCCc1cc(-c2ccc(Cn3c(CC)nc4c(C)cc(C)nc43)cc2)c(S(=O)(=O)NC(=O)c2ccccc2)s1
InChIKey: NOCPYKVHPZVKJD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Inhibition of Angiotensin II receptor type 1 in rabbit aorta binding assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 600.81, ALogP 7.24, HBA 7, HBD 1, PSA 93.95, QED 0.16
Compound (SMILES): O=C(c1c[nH]c2ccccc12)C(F)(F)F
InChIKey: LCMDCXWSHDFQKP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 213.16, ALogP 2.91, HBA 1, HBD 1, PSA 32.86, QED 0.73
Compound (SMILES): O=C(O)c1ccc2nc(C(=O)O)cc(Cc3ccc(O)c(O)c3)c2c1
InChIKey: QDPLGPHDISCDTD-UHFFFAOYSA-N
Target: Insulin-like growth factor-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P24593
Assay: Ability of compound to displace Insulin-Like Growth Factor (IGF-I) from its binding to Insulin-like growth factor binding protein 5 (IGFBP-5)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 339.3, ALogP 2.63, HBA 5, HBD 4, PSA 127.95, QED 0.54
Compound (SMILES): COc1ccc(CNCCc2cc(OC)c(Br)cc2OC)cc1
InChIKey: FSHVGXBAVZIZCK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Affinity against 5-hydroxytryptamine 2C receptor in J1 cells transfected with the rat 5-HT2C gene labeled with [3H]mesulergine.
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 380.28, ALogP 3.81, HBA 4, HBD 1, PSA 39.72, QED 0.71
Compound (SMILES): COc1cc(CCNCc2ccc([N+](=O)[O-])cc2)c(OC)cc1Br
InChIKey: OJNDNXRWOZBLRB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Affinity against 5-hydroxytryptamine 2C receptor in J1 cells transfected with the rat 5-HT2C gene labeled with [3H]mesulergine.
Measurement: Ki = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 395.25, ALogP 3.71, HBA 5, HBD 1, PSA 73.63, QED 0.42
Compound (SMILES): COc1cc(CCNCc2ccc(N)cc2)c(OC)cc1Br
InChIKey: APPULWQRPHJFSV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Affinity against 5-hydroxytryptamine 2C receptor in J1 cells transfected with the rat 5-HT2C gene labeled with [3H]mesulergine.
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 365.27, ALogP 3.38, HBA 4, HBD 2, PSA 56.51, QED 0.58
Compound (SMILES): O=C(O)c1cc2cc(O)c(O)cc2c(C(=O)c2ccc(Cl)c(Cl)c2)n1
InChIKey: LYQQOYQMUUKWFA-UHFFFAOYSA-N
Target: Insulin-like growth factor-binding protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17936
Assay: Ability to displace Insulin-Like Growth Factor (IGF-I) from its binding to human insulin-like growth factor binding protein 3 (hIGFBP-3)
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 378.17, ALogP 3.88, HBA 5, HBD 3, PSA 107.72, QED 0.47
Compound (SMILES): CC(C)[C@H](NC(=O)C[C@@H](C)C1CCCCC1)C(=O)N1CCCCC1C(=O)NCCC(=O)O
InChIKey: RBKYBVSQLBDNGD-KKGGMLHBSA-N
Target: HLA class II histocompatibility antigen, DR beta 3 chain (SINGLE PROTEIN), Homo sapiens
UniProt: P79483
Assay: Ability to compete for binding to Class II MHC using ELISA assay.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 451.61, ALogP 2.71, HBA 4, HBD 3, PSA 115.81, QED 0.47
Compound (SMILES): Nc1ccc(C(=O)c2nc(C(=O)O)cc3cc(O)c(O)cc23)cc1
InChIKey: IFQODAIKTVKMDK-UHFFFAOYSA-N
Target: Insulin-like growth factor-binding protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17936
Assay: Ability to displace Insulin-Like Growth Factor (IGF-I) from its binding to human insulin-like growth factor binding protein 3 (hIGFBP-3)
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 324.29, ALogP 2.16, HBA 6, HBD 4, PSA 133.74, QED 0.33
Compound (SMILES): Nc1cc2cc(C(=O)O)nc(C(=O)c3ccc4c(c3)OCO4)c2cc1O
InChIKey: ODHUZLUMEIWOBW-UHFFFAOYSA-N
Target: Insulin-like growth factor-binding protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17936
Assay: Ability to displace Insulin-Like Growth Factor (IGF-I) from its binding to human insulin-like growth factor binding protein 3 (hIGFBP-3)
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 352.3, ALogP 2.18, HBA 7, HBD 3, PSA 131.97, QED 0.37
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)B(F)F
InChIKey: NMGHYNFGBPEDFY-JTQLQIEISA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Competitive inhibition of alpha-chymotrypsin
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 211.02
Compound (SMILES): CCCC(O)C1CCN(CCC(CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: YYHURHAIRKRIMY-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]- NKA from human NK-2 receptor expressed in MEL cells
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 491.5, ALogP 6.11, HBA 3, HBD 1, PSA 43.78, QED 0.44
Compound (SMILES): CCC(O)C1CCN(CCC(CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: KRMCSHVGYGBUFB-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]- NKA from human NK-2 receptor expressed in MEL cells
Measurement: Ki = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 477.48, ALogP 5.72, HBA 3, HBD 1, PSA 43.78, QED 0.5
Compound (SMILES): Cc1ccc(Oc2ccc(C(=O)c3nc(C(=O)O)cc4cc(O)c(O)cc34)cc2F)cc1
InChIKey: DNPZWCUURDPIBN-UHFFFAOYSA-N
Target: Insulin-like growth factor-binding protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17936
Assay: Ability to displace Insulin-Like Growth Factor (IGF-I) from its binding to human insulin-like growth factor binding protein 3 (hIGFBP-3)
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 433.39, ALogP 4.82, HBA 6, HBD 3, PSA 116.95, QED 0.31
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: SUFMHSFGODDLKI-NHCUHLMSSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 384.6, ALogP 7.55, HBA 2, HBD 0, PSA 18.46, QED 0.36
Compound (SMILES): CCC(O)(CC)C1CCN(CCC(CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: ZAPNVNHZAUSHOF-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]- NKA from human NK-2 receptor expressed in MEL cells
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 505.53, ALogP 6.5, HBA 3, HBD 1, PSA 43.78, QED 0.4
Compound (SMILES): CCCC(O)(CCC)C1CCN(CCC(CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: VQBKCXBPQSWWAZ-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]- NKA from human NK-2 receptor expressed in MEL cells
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 533.58, ALogP 7.28, HBA 3, HBD 1, PSA 43.78, QED 0.31
Compound (SMILES): Nc1cc2cc(C(=O)O)nc(C(=O)c3ccc(O)c(O)c3)c2cc1O
InChIKey: RJGOBUPEBUJMQL-UHFFFAOYSA-N
Target: Insulin-like growth factor-binding protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17936
Assay: Ability to displace Insulin-Like Growth Factor (IGF-I) from its binding to human insulin-like growth factor binding protein 3 (hIGFBP-3)
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 340.29, ALogP 1.86, HBA 7, HBD 5, PSA 153.97, QED 0.27
Compound (SMILES): CCCCC(CC)CNc1ccc(C(=O)c2nc(C(=O)O)cc3cc(O)c(O)cc23)cc1F
InChIKey: CEEWMBRFNDYWMI-UHFFFAOYSA-N
Target: Insulin-like growth factor-binding protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17936
Assay: Ability to displace Insulin-Like Growth Factor (IGF-I) from its binding to human insulin-like growth factor binding protein 3 (hIGFBP-3)
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 454.5, ALogP 5.34, HBA 6, HBD 4, PSA 119.75, QED 0.24
Compound (SMILES): COc1cc(CCNCc2ccc(C)cc2)c(OC)cc1Br
InChIKey: FZBVRJKJVDTPEY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Affinity against 5-hydroxytryptamine 2C receptor in J1 cells transfected with the rat 5-HT2C gene labeled with [3H]mesulergine.
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 364.28, ALogP 4.11, HBA 3, HBD 1, PSA 30.49, QED 0.75
Compound (SMILES): O=C(O)c1cc2cc(O)c(O)cc2c(C(=O)c2ccc(Sc3ccc(Cl)cc3)c(F)c2)n1
InChIKey: DOXJBTSVEUIBLG-UHFFFAOYSA-N
Target: Insulin-like growth factor-binding protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17936
Assay: Ability to displace Insulin-Like Growth Factor (IGF-I) from its binding to human insulin-like growth factor binding protein 3 (hIGFBP-3)
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 469.88, ALogP 5.52, HBA 6, HBD 3, PSA 107.72, QED 0.26
Compound (SMILES): O=C(O)c1cc2cc(O)c(O)cc2c(C(=O)c2ccc(Oc3ccc(-c4ccccc4)cc3)c(F)c2)n1
InChIKey: NSJTUEVVDRYXHC-UHFFFAOYSA-N
Target: Insulin-like growth factor-binding protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17936
Assay: Ability to displace Insulin-Like Growth Factor (IGF-I) from its binding to human insulin-like growth factor binding protein 3 (hIGFBP-3)
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 495.46, ALogP 6.17, HBA 6, HBD 3, PSA 116.95, QED 0.19
Compound (SMILES): Nc1ccc(Cl)cc1S(=O)(=O)n1ccc(C(O)c2ccccc2)c1
InChIKey: VZIOFADUBLLKMB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 recombinant reverse transcriptase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.84, ALogP 3.04, HBA 5, HBD 2, PSA 85.32, QED 0.7
Compound (SMILES): C=CCNC(=O)Nc1nc2nc(NCCCN3CCN(C)CC3)ncc2cc1-c1c(Cl)cccc1Cl
InChIKey: ASYJZVHCOILIEE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Ability to prevent phosphorylation of isolated mouse PDGF receptor beta
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 529.48, ALogP 4.36, HBA 7, HBD 3, PSA 98.31, QED 0.28
Compound (SMILES): CN(CC(CCN1CCC(CO)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1
InChIKey: NVGPFHRBRMFXCQ-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]- NKA from human NK-2 receptor expressed in MEL cells
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 449.42, ALogP 4.94, HBA 3, HBD 1, PSA 43.78, QED 0.62
Compound (SMILES): CNCCc1c[nH]c2ccc(OC)cc12
InChIKey: NFDDCRIHMZGWBP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Affinity against 5-hydroxytryptamine 2C receptor in J1 cells transfected with the rat 5-HT2C gene labeled with [3H]mesulergine.
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 204.27, ALogP 1.94, HBA 2, HBD 2, PSA 37.05, QED 0.8
Compound (SMILES): CCNCCc1c[nH]c2ccc(OC)cc12
InChIKey: UNPLGMNGAFLKSH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Affinity against 5-hydroxytryptamine 2C receptor in J1 cells transfected with the rat 5-HT2C gene labeled with [3H]mesulergine.
Measurement: Ki = 2675 nM (pChEMBL 5.570000171661377)
Descriptors: MW 218.3, ALogP 2.33, HBA 2, HBD 2, PSA 37.05, QED 0.76
Compound (SMILES): Cc1ccc(C(O)c2ccn(S(=O)(=O)c3ccc(C)cc3)c2)cc1
InChIKey: VPYGQSNXPYQRHP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 recombinant reverse transcriptase
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 341.43, ALogP 3.42, HBA 4, HBD 1, PSA 59.3, QED 0.79
Compound (SMILES): CCc1c(C)nc(O)c(NC(=O)CCCCCCCCCNC(=O)OC(C)(C)C)c1Cc1cc(C)cc(C)c1
InChIKey: FFQBLECKQNNFOG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required to achieve 50% inhibition of HIV-1 LAI replication in human T4 lymphoblastoid CEM-SS cells.
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 539.76, ALogP 7.45, HBA 5, HBD 3, PSA 100.55, QED 0.22
Compound (SMILES): CCc1c(C)nc(O)c(NC(=O)CCCCCCCCCN)c1Cc1cc(C)cc(C)c1
InChIKey: NLULQTPWLYENNP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required to achieve 50% inhibition of HIV-1 LAI replication in human T4 lymphoblastoid CEM-SS cells.
Measurement: EC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 439.64, ALogP 5.88, HBA 4, HBD 3, PSA 88.24, QED 0.34
Compound (SMILES): CCCCCCC(C)(C)c1ccc2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: JEEFMLVJZKFOFV-FCHUYYIVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity against human Cannabinoid receptor 2 by using radioligand ([3H]CP-55940) assay.
Measurement: Ki = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 354.58, ALogP 7.55, HBA 1, HBD 0, PSA 9.23, QED 0.38
Compound (SMILES): CCc1c(Sc2cc(C)cc(C)c2)n(CCCCC(=O)NCCCCCCCCCCNC(=O)CCc2cn(C3CC(N=[N+]=[N-])C(CO)O3)c(=O)[nH]c2=O)c(=O)[nH]c1=O
InChIKey: VWIDTURBGDJKBB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required to achieve 50% inhibition of HIV-1 LAI replication in human T4 lymphoblastoid CEM-SS cells.
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 838.04, ALogP 4.83, HBA 12, HBD 5, PSA 246.14, QED 0.03
Compound (SMILES): CCN(CC)CCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(N)nc2n1
InChIKey: SMOWUDDAIFECTN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Ability to prevent phosphorylation of isolated mouse PDGF receptor beta
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 419.36, ALogP 4.72, HBA 6, HBD 2, PSA 79.96, QED 0.51
Compound (SMILES): COc1cc(CCNCc2ccc(I)cc2)c(OC)cc1Br
InChIKey: BUIFHBHRASKRDP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Affinity against 5-hydroxytryptamine 2C receptor in J1 cells transfected with the rat 5-HT2C gene labeled with [3H]mesulergine.
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 476.15, ALogP 4.4, HBA 3, HBD 1, PSA 30.49, QED 0.48
Compound (SMILES): COc1cc(CCN)c(OC)cc1Br
InChIKey: YMHOBZXQZVXHBM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity against 5-hydroxytryptamine 2A receptor (K) labeled with [3H]ketanserin.
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 260.13, ALogP 1.97, HBA 3, HBD 1, PSA 44.48, QED 0.9
Compound (SMILES): CN1CCC(=C2c3ccccc3CCc3cccnc32)CC1
InChIKey: SEBMTIQKRHYNIT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 290.41, ALogP 3.71, HBA 2, HBD 0, PSA 16.13, QED 0.74
Compound (SMILES): [N-]=[N+]=NC1CC(n2cc(CCC(=O)NCCCCCCCCCCN)c(=O)[nH]c2=O)OC1CO
InChIKey: YOBXBUIFJQYXKU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required to achieve 50% inhibition of HIV-1 LAI replication in human T4 lymphoblastoid CEM-SS cells.
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 479.58, ALogP 1.62, HBA 8, HBD 4, PSA 188.2, QED 0.12
Compound (SMILES): CCn1c(C#Cc2ccccc2)nc2c(N)ncnc21
InChIKey: AXENMZHFYBPHQF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from CHO cells expressing human recombinant Adenosine A1 receptor
Measurement: Ki = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 263.3, ALogP 1.83, HBA 5, HBD 1, PSA 69.62, QED 0.68
Compound (SMILES): COCCOc1cc(Cc2cnc(N)nc2N)cc2c1NCCC2
InChIKey: AEQAPJCADMGBFW-UHFFFAOYSA-N
Target: Dihydrofolate reductase type 1 (SINGLE PROTEIN), Escherichia coli
UniProt: P00382
Assay: Inhibitory activity to dihydrofolate reductase in Escherichia coli
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 329.4, ALogP 1.62, HBA 7, HBD 3, PSA 108.31, QED 0.69
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC)c(-c2cc(C)cc(C)c2)c(OC)c1
InChIKey: QGXJMYJHRVJDGF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity against human Cannabinoid receptor 2 by using radioligand ([3H]CP-55940) assay.
Measurement: Ki = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 368.56, ALogP 7.24, HBA 2, HBD 0, PSA 18.46, QED 0.43
Compound (SMILES): COc1ccc2[nH]cc(CCN3CCCCC3)c2c1
InChIKey: QVWFRPYLSDUCFB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Affinity against 5-hydroxytryptamine 2C receptor in J1 cells transfected with the rat 5-HT2C gene labeled with [3H]mesulergine.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 258.36, ALogP 3.2, HBA 2, HBD 1, PSA 28.26, QED 0.91
Compound (SMILES): CCCCCCC(C)(C)c1ccc(-c2cc(C)cc(C)c2)cc1
InChIKey: KOXFWOOFJAOOQK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity against human Cannabinoid receptor 2 by using radioligand ([3H]CP-55940) assay.
Measurement: Ki = 2138 nM (pChEMBL 5.670000076293945)
Descriptors: MW 308.51, ALogP 7.22, HBA 0, HBD 0, PSA 0, QED 0.47
Compound (SMILES): CCCCCCC(C)(C)c1ccc(-c2cc(C)cc(C)c2)c(O)c1
InChIKey: BTJDLIRSSVCJHZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from cloned human CB1 receptor
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 324.51, ALogP 6.92, HBA 1, HBD 1, PSA 20.23, QED 0.55
Compound (SMILES): O=C(O)c1cc2cc(O)c(O)cc2c(C(=O)c2ccc(Oc3cc(Cl)cc(Cl)c3)c(F)c2)n1
InChIKey: OFFOWGBNSQMDSP-UHFFFAOYSA-N
Target: Insulin-like growth factor-binding protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17936
Assay: Ability to displace Insulin-Like Growth Factor (IGF-I) from its binding to human insulin-like growth factor binding protein 3 (hIGFBP-3)
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 488.25, ALogP 5.81, HBA 6, HBD 3, PSA 116.95, QED 0.24
Compound (SMILES): CCN1CCC(C)c2cc(Cc3cnc(N)nc3N)ccc21
InChIKey: BVTLYXPJXLFKHC-UHFFFAOYSA-N
Target: Dihydrofolate reductase type 1 (SINGLE PROTEIN), Escherichia coli
UniProt: P00382
Assay: Inhibitory activity to dihydrofolate reductase in Escherichia coli
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 297.41, ALogP 2.57, HBA 5, HBD 2, PSA 81.06, QED 0.91
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c(-c2cc(C)cc(C)c2)c(O)c1
InChIKey: JTXNBNHIGMBORV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity against human Cannabinoid receptor 2 by using radioligand ([3H]CP-55940) assay.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 340.51, ALogP 6.63, HBA 2, HBD 2, PSA 40.46, QED 0.56
Compound (SMILES): CN(C(=O)C1CCc2csc3cccc1c23)[C@H]1CCC2(CCCO2)C[C@@H]1N1CCCC1.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: NBUZGCOFMFQMSP-ATOJTEQXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Opioid receptor kappa affinity, determined with [3H]etorphine in the presence of excess unlabeled [D-Ala2-MePhe4-Glyol5]-enkephalin
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 438.64, ALogP 4.96, HBA 4, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): CN(C(=O)C1CCc2c(Br)sc3cccc1c23)[C@H]1CCC2(CCCO2)C[C@@H]1N1CCCC1.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: AIMWFNWWJCDYBJ-BQMNXBBOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Opioid receptor kappa affinity, determined with [3H]etorphine in the presence of excess unlabeled [D-Ala2-MePhe4-Glyol5]-enkephalin
Measurement: Ki = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 517.53, ALogP 5.72, HBA 4, HBD 0, PSA 32.78, QED 0.52
Compound (SMILES): C=C1CC[C@@H]2[C@@H](C1)c1c(OC)cc(C(C)(C)CCCCCC)cc1OC2(C)C
InChIKey: BJIIKHXAZBTGLF-NHCUHLMSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP 55940 from human CB1 receptor in cell free system
Measurement: Ki = 4888 nM (pChEMBL 5.309999942779541)
Descriptors: MW 384.6, ALogP 7.55, HBA 2, HBD 0, PSA 18.46, QED 0.36
Compound (SMILES): C=C1CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)CCCCCC)cc1OC2(C)C
InChIKey: URVMMMGKKYFPET-WOJBJXKFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity against human Cannabinoid receptor 2 by using radioligand ([3H]CP-55940) assay.
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 370.58, ALogP 7.25, HBA 2, HBD 1, PSA 29.46, QED 0.42
Compound (SMILES): O=C(Cc1ccccc1)C(F)(F)F
InChIKey: IAJKTOIWQHTZOS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibitory concentration against Fatty-acid amide hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 188.15, ALogP 2.36, HBA 1, HBD 0, PSA 17.07, QED 0.7
Compound (SMILES): CC(=O)OCCC1CCN(CCC(CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: ABDVJDWAZPTZIF-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]- NKA from human NK-2 receptor expressed in MEL cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 505.49, ALogP 5.9, HBA 4, HBD 0, PSA 49.85, QED 0.38
Compound (SMILES): COc1ccc2[nH]cc(CCNCc3ccc(Cl)cc3)c2c1
InChIKey: OMHWFERWNDTMJH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Affinity against 5-hydroxytryptamine 2C receptor in J1 cells transfected with the rat 5-HT2C gene labeled with [3H]mesulergine.
Measurement: Ki = 4390 nM (pChEMBL 5.360000133514404)
Descriptors: MW 314.82, ALogP 4.16, HBA 2, HBD 2, PSA 37.05, QED 0.67
Compound (SMILES): O=C(NO)[C@H]1[C@@H](O)[C@H](O)[C@H](O)CN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: WLWNRAWQDZRXMB-QBPKDAKJSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant matrix metalloprotease 1
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 424.43, ALogP -0.56, HBA 8, HBD 5, PSA 156.63, QED 0.32
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccccc1
InChIKey: KXQYGIYJFYJKAE-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Thymidylate synthase of Escherichia coli (Ki)
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 303.36, ALogP 3.28, HBA 4, HBD 1, PSA 49.25, QED 0.75
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(S(=O)(=O)c2ccccc2)c(C(F)(F)F)c1
InChIKey: ZTUSXMMVBQJSJX-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Binding affinity against recombinant thymidylate synthase in Escherichia coli
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 511.53, ALogP 5.14, HBA 6, HBD 1, PSA 83.39, QED 0.36
Compound (SMILES): CN(Cc1ccc(S(=O)(=O)c2ccccc2)cc1)c1ccc2c3c(cccc13)C(=O)N2
InChIKey: XUZLBDDBJOPPIZ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Thymidylate synthase of Escherichia coli (Ki)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 428.51, ALogP 4.87, HBA 4, HBD 1, PSA 66.48, QED 0.49
Compound (SMILES): O=C(O)c1cc2cc(O)c(O)cc2c(C(=O)c2ccc(Oc3ccc(Cl)c(Cl)c3)c(F)c2)n1
InChIKey: UKCQEPFLAAGRPD-UHFFFAOYSA-N
Target: Insulin-like growth factor-binding protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17936
Assay: Ability to displace Insulin-Like Growth Factor (IGF-I) from its binding to human insulin-like growth factor binding protein 3 (hIGFBP-3)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 488.25, ALogP 5.81, HBA 6, HBD 3, PSA 116.95, QED 0.24
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc2c1NCCC2C
InChIKey: AXNZFCMTBSSQSI-UHFFFAOYSA-N
Target: Dihydrofolate reductase type 1 (SINGLE PROTEIN), Escherichia coli
UniProt: P00382
Assay: Inhibitory activity to dihydrofolate reductase in Escherichia coli
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 299.38, ALogP 2.16, HBA 6, HBD 3, PSA 99.08, QED 0.8
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c([C@@H]2C=C(C)C3C[C@H]2C3(C)C)c(O)c1
InChIKey: LBBFVAWQNJMLBX-YSSMNDQQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity against human Cannabinoid receptor 2 by using radioligand ([3H]CP-55940) assay.
Measurement: Ki = 41.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 370.58, ALogP 7.05, HBA 2, HBD 2, PSA 40.46, QED 0.4
Compound (SMILES): CS(=O)(=O)Nc1cc2cc(C(=O)O)nc(C(=O)c3ccc4c(c3)OCO4)c2cc1O
InChIKey: VYTMVLBKQAJVGF-UHFFFAOYSA-N
Target: Insulin-like growth factor-binding protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17936
Assay: Ability to displace Insulin-Like Growth Factor (IGF-I) from its binding to human insulin-like growth factor binding protein 3 (hIGFBP-3)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 430.39, ALogP 1.97, HBA 8, HBD 3, PSA 152.12, QED 0.41
Compound (SMILES): O=C(O)c1cc2cc(O)c(O)cc2c(C(=O)c2ccc(Oc3ccc(Cl)cc3)c(F)c2)n1
InChIKey: IFVQFGHCNMUTHE-UHFFFAOYSA-N
Target: Insulin-like growth factor-binding protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17936
Assay: Ability to displace Insulin-Like Growth Factor (IGF-I) from its binding to human insulin-like growth factor binding protein 3 (hIGFBP-3)
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 453.81, ALogP 5.16, HBA 6, HBD 3, PSA 116.95, QED 0.28
Compound (SMILES): CS(=O)(=O)Nc1ccc(C(=O)c2nc(C(=O)O)cc3cc(O)c(O)cc23)cc1
InChIKey: UYMFDBIFNKHFLU-UHFFFAOYSA-N
Target: Insulin-like growth factor-binding protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17936
Assay: Ability to displace Insulin-Like Growth Factor (IGF-I) from its binding to human insulin-like growth factor binding protein 3 (hIGFBP-3)
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 402.38, ALogP 1.95, HBA 7, HBD 4, PSA 153.89, QED 0.37
Compound (SMILES): CCN(Cc1ccc(S(=O)(=O)N2CCNCC2)cc1)c1ccc2c3c(cccc13)C(=O)N2.Cl
InChIKey: AQKMQZWBRUPSMK-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Thymidylate synthase of Escherichia coli (Ki)
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 450.56, ALogP 3.03, HBA 5, HBD 2, PSA 81.75, QED 0.6
Compound (SMILES): O=C(O)c1cc2cc(O)c(O)cc2c(C(=O)c2ccc([N+](=O)[O-])cc2)n1
InChIKey: HXTDUDJJZNBWCV-UHFFFAOYSA-N
Target: Insulin-like growth factor-binding protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17936
Assay: Ability to displace Insulin-Like Growth Factor (IGF-I) from its binding to human insulin-like growth factor binding protein 3 (hIGFBP-3)
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 354.27, ALogP 2.48, HBA 7, HBD 3, PSA 150.86, QED 0.28
Compound (SMILES): Nc1nc2cc3c(cc2[nH]1)N(Cc1ccc(S(=O)(=O)c2ccccc2)cc1)CCC3
InChIKey: VFBJYFVJYIGZBN-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Thymidylate synthase of Escherichia coli (Ki)
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 418.52, ALogP 3.93, HBA 5, HBD 2, PSA 92.08, QED 0.52
Compound (SMILES): O=C(O)c1cc2cc(O)c(O)cc2c(C(=O)c2cccc(F)c2)n1
InChIKey: PEJYALXLSOUWCD-UHFFFAOYSA-N
Target: Insulin-like growth factor-binding protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17936
Assay: Ability to displace Insulin-Like Growth Factor (IGF-I) from its binding to human insulin-like growth factor binding protein 3 (hIGFBP-3)
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 327.27, ALogP 2.71, HBA 5, HBD 3, PSA 107.72, QED 0.5
Compound (SMILES): CCc1cc(Cc2cnc(N)nc2N)cc2c1N(C)CCC2C
InChIKey: ROFHCHDLNGIYAX-UHFFFAOYSA-N
Target: Dihydrofolate reductase type 1 (SINGLE PROTEIN), Escherichia coli
UniProt: P00382
Assay: Inhibitory activity to dihydrofolate reductase in Escherichia coli
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 311.43, ALogP 2.74, HBA 5, HBD 2, PSA 81.06, QED 0.91
Compound (SMILES): Nc1ncc(Cc2ccc3ncccc3c2)c(N)n1
InChIKey: LRRDHKIOTZMOTN-UHFFFAOYSA-N
Target: Dihydrofolate reductase type 1 (SINGLE PROTEIN), Escherichia coli
UniProt: P00382
Assay: Inhibitory activity to dihydrofolate reductase in Escherichia coli
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 251.29, ALogP 1.78, HBA 5, HBD 2, PSA 90.71, QED 0.72
Compound (SMILES): CC1CCNc2ccc(Cc3cnc(N)nc3N)cc21
InChIKey: DMGSYGBIKYHPEJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase type 1 (SINGLE PROTEIN), Escherichia coli
UniProt: P00382
Assay: Inhibitory activity to dihydrofolate reductase in Escherichia coli
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 269.35, ALogP 2.15, HBA 5, HBD 3, PSA 89.85, QED 0.78
Compound (SMILES): CC1CC(C)c2cc(Cc3cnc(N)nc3N)cc(Cl)c2N1
InChIKey: VOABTGRNIMDWHY-UHFFFAOYSA-N
Target: Dihydrofolate reductase type 1 (SINGLE PROTEIN), Escherichia coli
UniProt: P00382
Assay: Inhibitory activity to dihydrofolate reductase in Escherichia coli
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 317.82, ALogP 3.19, HBA 5, HBD 3, PSA 89.85, QED 0.79
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@H]1CC=C(C=O)C[C@H]21
InChIKey: AARQDCQBCMFBPF-PMACEKPBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity against human Cannabinoid receptor 2 by using radioligand ([3H]CP-55940) assay.
Measurement: Ki = 118.6 nM (pChEMBL 6.929999828338623)
Descriptors: MW 384.56, ALogP 6.43, HBA 3, HBD 1, PSA 46.53, QED 0.44
Compound (SMILES): O=C(O)c1cc2cc(O)c(O)cc2c(C(O)c2cccc(F)c2)n1
InChIKey: JRGOPWKNZPOVCK-UHFFFAOYSA-N
Target: Insulin-like growth factor-binding protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17936
Assay: Ability to displace Insulin-Like Growth Factor (IGF-I) from its binding to human insulin-like growth factor binding protein 3 (hIGFBP-3)
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 329.28, ALogP 2.57, HBA 5, HBD 4, PSA 110.88, QED 0.55
Compound (SMILES): O=C(O)c1cc2cc(O)c(O)cc2c(C(O)c2ccccc2Cl)n1
InChIKey: AKEUQXZWWMZEMM-UHFFFAOYSA-N
Target: Insulin-like growth factor-binding protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17936
Assay: Ability to displace Insulin-Like Growth Factor (IGF-I) from its binding to human insulin-like growth factor binding protein 3 (hIGFBP-3)
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 345.74, ALogP 3.08, HBA 5, HBD 4, PSA 110.88, QED 0.54
Compound (SMILES): Cc1cc(C)c(C(O)c2nc(C(=O)O)cc3cc(O)c(O)cc23)c(C)c1
InChIKey: DFXPACOPQZCCMY-UHFFFAOYSA-N
Target: Insulin-like growth factor-binding protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17936
Assay: Ability to displace Insulin-Like Growth Factor (IGF-I) from its binding to human insulin-like growth factor binding protein 3 (hIGFBP-3)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 353.37, ALogP 3.35, HBA 5, HBD 4, PSA 110.88, QED 0.54
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2cc(CC(C)C)sc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: CSOGXUCCWJNWIV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Inhibition of Angiotensin II receptor type 1 in rabbit aorta binding assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 586.78, ALogP 6.7, HBA 7, HBD 1, PSA 93.95, QED 0.21
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2cc(CN3CCOCC3)sc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: QOUGSHMWCZQBOM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Inhibition of Angiotensin II receptor type 1 in rabbit aorta binding assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 629.81, ALogP 5.34, HBA 9, HBD 1, PSA 106.42, QED 0.23
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)B(F)F)c1ccccc1
InChIKey: DBMNDVGIIAMSTI-AWEZNQCLSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Competitive inhibition of alpha-chymotrypsin
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 273.09
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)B(O)O)c1ccccc1
InChIKey: LSNUAKIEJUFDKP-AWEZNQCLSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Competitive inhibition of alpha-chymotrypsin
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 269.11
Compound (SMILES): O=C(O)c1cc2cc(O)c(O)cc2c(C(=O)c2ccc(F)c(F)c2)n1
InChIKey: GMDXGQRKXVVGEA-UHFFFAOYSA-N
Target: Insulin-like growth factor-binding protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17936
Assay: Ability to displace Insulin-Like Growth Factor (IGF-I) from its binding to human insulin-like growth factor binding protein 3 (hIGFBP-3)
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 345.26, ALogP 2.85, HBA 5, HBD 3, PSA 107.72, QED 0.5
Compound (SMILES): COc1cccc2c1CC(NCCCN1C(=O)c3ccccc3C1=O)CC2
InChIKey: HFWQIBPOQDGQMR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of compound towards 5-hydroxytryptamine 1A receptor in rat striatal membranes by [3H]OH-DPAT displacement.
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 364.45, ALogP 2.83, HBA 4, HBD 1, PSA 58.64, QED 0.63