lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCc1c(/C=C/C(=O)N[C@@H](C)CCCc2cccnc2)cc(OC)c2ccc(OC)cc12
InChIKey: ONQSTUDBHOAONT-WMJZSHNHSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of [3H]PAF binding to platelet activating factor receptor citrate-treated dog blood
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 460.62, ALogP 6.14, HBA 4, HBD 1, PSA 60.45, QED 0.33
Compound (SMILES): CN(C)CCCNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)c1ccccc1
InChIKey: OTIFGJHFDLHKIS-GJBCSVNNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease in peptide cleavage assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 630.83, ALogP 4.66, HBA 6, HBD 4, PSA 120, QED 0.17
Compound (SMILES): CCN(CCCl)CC1CC(c2ccccc2)(c2ccccc2)C(=O)O1
InChIKey: KXAHVZWNLQSGOP-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: Tested for inhibition of binding of soluble recombinant CD4-gp120 using ELISA assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 357.88, ALogP 3.85, HBA 3, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): CC(C)c1c(S(=O)(=O)Nc2ccc3nccc(N4CCNCC4)c3c2)sc2ccc(Cl)cc12
InChIKey: XQVCGASSCXKYEN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 501.08, ALogP 5.44, HBA 6, HBD 2, PSA 74.33, QED 0.38
Compound (SMILES): C/C(=C\c1ccc(NS(=O)(=O)c2ccccc2)cc1)C(=O)NO
InChIKey: RCHSCTGFXSOIJV-VAWYXSNFSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of acetylation of histone-4 in human T-24 cancer cells
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 332.38, ALogP 2.4, HBA 4, HBD 3, PSA 95.5, QED 0.44
Compound (SMILES): CCc1c(S(=O)(=O)Nc2ccc3nccc(N4CCNCC4)c3c2)sc2ccc(Cl)cc12
InChIKey: VRQIPPKZDSCZIS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 487.05, ALogP 4.88, HBA 6, HBD 2, PSA 74.33, QED 0.42
Compound (SMILES): Clc1ncc(OCC2CCCN2)cc1/C=C/c1ccncc1
InChIKey: FRJSZKKMSWCQFS-ONEGZZNKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: In vitro inhibition of 5-(125I)A-85380 binding to nicotinic acetylcholine receptor (nAChR) of rat brain
Measurement: Ki = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 315.8, ALogP 3.43, HBA 4, HBD 1, PSA 47.04, QED 0.86
Compound (SMILES): Clc1ncc(OCC2CCCN2)cc1/C=C/c1cccnc1
InChIKey: LDMDYPWUDDFQHB-AATRIKPKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: In vitro inhibition of 5-(125I)A-85380 binding to nicotinic acetylcholine receptor (nAChR) of rat brain
Measurement: Ki = 0.028 nM (pChEMBL 10.550000190734863)
Descriptors: MW 315.8, ALogP 3.43, HBA 4, HBD 1, PSA 47.04, QED 0.86
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)Nc1ccc(C(N)=O)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: GYXQPUAQJVSAFD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 475.93, ALogP 4.58, HBA 5, HBD 2, PSA 103.42, QED 0.43
Compound (SMILES): O=C(Nc1ccc(F)cc1)NC1C(=O)N(CC(=O)N2CC3CCC(CC3)C2)c2ccccc2N(c2ccccc2F)C1=O
InChIKey: VDNWZTJUPNHYID-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Tested for its selectivity against human Cholecystokinin type B receptor isolated from a human temporal cortex cDNA library and stably transfected into a HeLa cell line. (n=1)
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 587.63, ALogP 4.82, HBA 4, HBD 2, PSA 102.06, QED 0.42
Compound (SMILES): O=C1C(Cl)=C(Cl)C(=O)c2ccccc21
InChIKey: SVPKNMBRVBMTLB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ9
Assay: Inhibition of recombinant Mycobacterium tuberculosis N-terminal Hi-tagged Rv3588c expressed in Escherichia coli BL21-Al cells measured for 10 secs by m-cresol purple staining based stopped-flow CO2 hydration assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 227.05, ALogP 2.75, HBA 2, HBD 0, PSA 34.14, QED 0.68
Compound (SMILES): CC(C)N1CCC(n2cnc(-c3ccc(F)cc3)c2-c2ccnc(N)n2)CC1
InChIKey: NDRPTJVBXDZQSJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 380.47, ALogP 3.77, HBA 6, HBD 1, PSA 72.86, QED 0.75
Compound (SMILES): CN1CCC(n2cnc(-c3ccc(F)cc3)c2-c2ccnc(N)n2)CC1
InChIKey: SVRAGOOKTLUHES-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 352.42, ALogP 3, HBA 6, HBD 1, PSA 72.86, QED 0.78
Compound (SMILES): O[C@@H]1C[C@H]2CCCN(Cc3cccc(I)c3)[C@@H]2C[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: VNKWQLNPJDASGU-MIRJVGOZSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of [3H]vesamicol from Vesicular Acetylcholine Transporter (VAChT)
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 530.49, ALogP 5.27, HBA 3, HBD 1, PSA 26.71, QED 0.55
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCN1C(=O)c2cc(O)c(CN3CCOCC3)cc2C1=O
InChIKey: FPTLNIKQDHBHON-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Ability to inhibit recombinant human histone deacetylase 1 (HDAC-1).
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 466.54, ALogP 2.6, HBA 7, HBD 3, PSA 125.2, QED 0.29
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCN1C(=O)c2cc(O)c(CN3CCCCC3)cc2C1=O
InChIKey: OSWSSQHHRGDJRU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Ability to inhibit recombinant human histone deacetylase 1 (HDAC-1).
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 464.57, ALogP 3.76, HBA 6, HBD 3, PSA 115.97, QED 0.3
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCN1C(=O)c2cccc3c(Br)ccc(c23)C1=O
InChIKey: UUNGLXQHFSQVJN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Ability to inhibit recombinant human histone deacetylase 1 (HDAC-1).
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 480.36, ALogP 4.98, HBA 4, HBD 2, PSA 92.5, QED 0.28
Compound (SMILES): Cn1c(=O)n(CCCCCC(=O)Nc2ccccc2N)c(=O)c2ccccc21
InChIKey: SMAYWZHSKYXLTQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Ability to inhibit recombinant human histone deacetylase 1 (HDAC-1).
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 380.45, ALogP 2.48, HBA 6, HBD 2, PSA 99.12, QED 0.49
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCn1c(=O)[nH]c2ccccc2c1=O
InChIKey: UZPTVMKSHYHDNT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Ability to inhibit recombinant human histone deacetylase 1 (HDAC-1).
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 366.42, ALogP 2.47, HBA 5, HBD 3, PSA 109.98, QED 0.44
Compound (SMILES): COC(=O)Cc1ccc(NC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)cc1
InChIKey: XFVDBPZKCNIFQW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 504.97, ALogP 5.2, HBA 6, HBD 1, PSA 86.63, QED 0.35
Compound (SMILES): CCCCc1c(/C=C/C(=O)N[C@@H](C)CCCc2cccnc2)ccc2c(OC)cccc12
InChIKey: XWXTZIJSXURTPL-LAYTVVDLSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of [3H]PAF binding to platelet activating factor receptor citrate-treated dog blood
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 430.59, ALogP 6.13, HBA 3, HBD 1, PSA 51.22, QED 0.37
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)Nc1ccc(NC(C)=O)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: CVMUUPNNEPVQCL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 489.96, ALogP 5.44, HBA 5, HBD 2, PSA 89.43, QED 0.38
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)Nc1cc(OC)c(OC)c(OC)c1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: TYQPKRBMBGDPDV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 522.99, ALogP 5.51, HBA 7, HBD 1, PSA 88.02, QED 0.33
Compound (SMILES): CCSc1c(N(C)C(=O)CCNCCOc2ccccc2OC)cnn(C)c1=O
InChIKey: BFVMTOPBRJUKGB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor using receptor binding assay
Measurement: IC50 = 32.7 nM (pChEMBL 7.489999771118164)
Descriptors: MW 420.54, ALogP 1.92, HBA 8, HBD 1, PSA 85.69, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)c3cccs3)CC2C(=O)NO)cc1
InChIKey: VCKCQHDSLLCTDH-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Concentration required in vitro to inhibit Matrix metalloprotease-1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 487.56, ALogP 2.48, HBA 7, HBD 2, PSA 116.25, QED 0.42
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCn1nnc2ccccc2c1=O
InChIKey: IDVVLGOKMHFUGB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Ability to inhibit recombinant human histone deacetylase 1 (HDAC-1).
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 351.41, ALogP 2.57, HBA 6, HBD 2, PSA 102.9, QED 0.5
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCn1cnc2ccccc2c1=O
InChIKey: JKFIDTPOZCLBBB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Ability to inhibit recombinant human histone deacetylase 1 (HDAC-1).
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 350.42, ALogP 3.18, HBA 5, HBD 2, PSA 90.01, QED 0.51
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1ccc(N=C=S)cc1
InChIKey: GJRRIUVXFQLNIK-OAQYLSRUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Tested for inhibitory concentration against [3H]DAMGO binding at sites of mu-opioid receptor in guinea pig brain membrane
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 448.42, ALogP 5.57, HBA 4, HBD 0, PSA 35.91, QED 0.41
Compound (SMILES): CCC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(COCC(F)(F)F)N1
InChIKey: QJNQCJFRBTWUEL-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity against human Alpha-1a adrenergic receptor
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 705.78, ALogP 5.85, HBA 7, HBD 3, PSA 139.83, QED 0.11
Compound (SMILES): CCOc1cccc(NC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)c1
InChIKey: ARIGBKUEKSXFAD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 476.96, ALogP 5.88, HBA 5, HBD 1, PSA 69.56, QED 0.36
Compound (SMILES): CCC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCCO
InChIKey: PKOHXONANBPFJD-IMTOTEDBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease in peptide cleavage assay
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 569.74, ALogP 3.37, HBA 6, HBD 5, PSA 136.99, QED 0.22
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCCc1ccccc1
InChIKey: DWSUULFDMUNPJU-WNQXLSPZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease in peptide cleavage assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 629.84, ALogP 5.62, HBA 5, HBD 4, PSA 116.76, QED 0.16
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cc2ccccc2[nH]1)C(N)=O
InChIKey: PNVCFXPLGXQKBQ-DEGSFCBCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease in peptide cleavage assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 598.74, ALogP 4.43, HBA 5, HBD 5, PSA 146.54, QED 0.15
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCCCN1CCOCC1
InChIKey: TZQJIMJMAVFFMJ-ZLESDFJESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease in peptide cleavage assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 638.85, ALogP 3.71, HBA 7, HBD 4, PSA 129.23, QED 0.21
Compound (SMILES): O[C@@H]1C[C@@H]2[C@H](CCCN2Cc2ccc(F)cc2)C[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: JUAAHSIYMJKMDG-MIRJVGOZSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of [3H]vesamicol from Vesicular Acetylcholine Transporter (VAChT)
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 422.59, ALogP 4.81, HBA 3, HBD 1, PSA 26.71, QED 0.77
Compound (SMILES): O[C@@H]1C[C@@H]2[C@H](CCCN2Cc2cccc(I)c2)C[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: VBFROMGJGLRPSF-MIRJVGOZSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of [3H]vesamicol from Vesicular Acetylcholine Transporter (VAChT)
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 530.49, ALogP 5.27, HBA 3, HBD 1, PSA 26.71, QED 0.55
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: JFSIFNLPOZYJPS-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant C-terminal His-tagged human HDAC11 (1 to 347 residues) expressed in Baculovirus infected insect cells using RHKK-Ac as substrate by fluorimetric assay
Measurement: IC50 = 9350 nM (pChEMBL 5.03000020980835)
Descriptors: MW 401.47, ALogP 4.22, HBA 4, HBD 2, PSA 92.5, QED 0.35
Compound (SMILES): COc1ccccc1OCCN(CCC(=O)N1CCCOc2c1cnn(C)c2=O)Cc1ccccc1
InChIKey: ZFELGOISQWHLQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor using receptor binding assay
Measurement: IC50 = 1003 nM (pChEMBL 6)
Descriptors: MW 492.58, ALogP 2.88, HBA 8, HBD 0, PSA 86.13, QED 0.43
Compound (SMILES): CCCCc1c(/C=C/C(=O)N[C@@H](C)CCCc2cccnc2)ccc2ccc(OC)cc12
InChIKey: NKRDRGKMGRFQER-QGUORLBXSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of [3H]PAF binding to platelet activating factor receptor citrate-treated dog blood
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 430.59, ALogP 6.13, HBA 3, HBD 1, PSA 51.22, QED 0.37
Compound (SMILES): CN(C(=O)Cc1ccccc1N=C=S)[C@H](CN1CCCC1)c1ccccc1
InChIKey: KESWGPUNXUMNMF-OAQYLSRUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Tested for inhibitory concentration against [3H]DAMGO binding at sites of mu-opioid receptor in guinea pig brain membrane
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 379.53, ALogP 4.26, HBA 4, HBD 0, PSA 35.91, QED 0.53
Compound (SMILES): O=C(O)c1cc(O)cc(O)c1
InChIKey: UYEMGAFJOZZIFP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 154.12, ALogP 0.8, HBA 3, HBD 3, PSA 77.76, QED 0.56
Compound (SMILES): C=C(O[C@@H]1CC(C(=O)O)=C[C@@H](OP(=O)(O)O)[C@H]1O)C(=O)O
InChIKey: QUTYKIXIUDQOLK-PRJMDXOYSA-N
Target: 3-phosphoshikimate 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6D3
Assay: The compound was tested for the inhibition of Escherichia coli 5-enolpyruvyl-shikimate-3-phosphate synthase (EPSP).
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 324.18, ALogP -0.78, HBA 6, HBD 5, PSA 170.82, QED 0.24
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)C3CC3)CC2C(=O)NO)cc1
InChIKey: HDOJQDDADGGFGH-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Concentration required in vitro to inhibit Matrix metalloprotease-1
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 445.5, ALogP 1.52, HBA 6, HBD 2, PSA 116.25, QED 0.53
Compound (SMILES): O[C@@H]1C[C@H]2CCCN[C@@H]2C[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: BDCIRXKOEFOKIB-UAFMIMERSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of [3H]vesamicol from Vesicular Acetylcholine Transporter (VAChT)
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 314.47, ALogP 2.76, HBA 3, HBD 2, PSA 35.5, QED 0.88
Compound (SMILES): CN(C(=O)Cc1ccc(N=C=S)cc1)[C@H](CN1CCCC1)c1ccccc1
InChIKey: HFZVNQMPSGSXHS-OAQYLSRUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Tested for inhibitory concentration against [3H]DAMGO binding at sites of mu-opioid receptor in guinea pig brain membrane
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 379.53, ALogP 4.26, HBA 4, HBD 0, PSA 35.91, QED 0.53
Compound (SMILES): COc1ccc(NC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)cc1
InChIKey: UVHZSMZRZLPWTM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 462.93, ALogP 5.49, HBA 5, HBD 1, PSA 69.56, QED 0.41
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)Nc1cccc(SC)c1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: ICHNXEMLSWGAAI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 479, ALogP 6.2, HBA 5, HBD 1, PSA 60.33, QED 0.33
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)Nc1ccc(SC)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: HSXMIESEORMVHU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 479, ALogP 6.2, HBA 5, HBD 1, PSA 60.33, QED 0.33
Compound (SMILES): O[C@@H]1C[C@H]2CCCN(C/C=C/I)[C@@H]2C[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: CBDLIWLUTNCDTQ-WMCIRHBQSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of [3H]vesamicol from Vesicular Acetylcholine Transporter (VAChT)
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 480.43, ALogP 4.42, HBA 3, HBD 1, PSA 26.71, QED 0.65
Compound (SMILES): Cl.O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: BKXVVCILCIUCLG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]17-beta-estradiol from human Estrogen receptor alpha
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 473.59, ALogP 6.08, HBA 6, HBD 2, PSA 70, QED 0.32
Compound (SMILES): CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O
InChIKey: XDXDZDZNSLXDNA-TZNDIEGXSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 497.5, ALogP 1.02, HBA 10, HBD 5, PSA 176.61, QED 0.33
Compound (SMILES): COc1ccccc1OCC(O)CN1CCN(CC(=O)N2CCCOc3c2cnn(C)c3=O)CC1
InChIKey: YUKLJRBMVVLLCL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor using receptor binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 487.56, ALogP -0.04, HBA 10, HBD 1, PSA 109.6, QED 0.55
Compound (SMILES): COc1ccccc1OCCNCCC(=O)N1CCCOc2c1cnn(C)c2=O
InChIKey: KOLHRZYUPQBPPB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor using receptor binding assay
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 402.45, ALogP 0.96, HBA 8, HBD 1, PSA 94.92, QED 0.66
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)CCc3ccccc3)CC2C(=O)NO)cc1
InChIKey: ZLOBLTFULLQWKZ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Concentration required in vitro to inhibit Matrix metalloprotease-1
Measurement: IC50 = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 509.58, ALogP 2.74, HBA 6, HBD 2, PSA 116.25, QED 0.37
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCN1C(=O)c2ccccc2C1=O
InChIKey: TWOHAJFOZUGOAL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Ability to inhibit recombinant human histone deacetylase 1 (HDAC-1).
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 351.41, ALogP 3.06, HBA 4, HBD 2, PSA 92.5, QED 0.46
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N(C)CCc1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: JADIYQKOFRIHPW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 474.99, ALogP 5.54, HBA 4, HBD 0, PSA 51.54, QED 0.35
Compound (SMILES): O=C(Nc1ccc(F)cc1)NC1C(=O)N(CC(=O)N2CCCC2)c2ccccc2N(c2ccccc2F)C1=O
InChIKey: HEEJTBJFKMOMFO-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Tested for its selectivity against human Cholecystokinin type B receptor isolated from a human temporal cortex cDNA library and stably transfected into a HeLa cell line. (n=1)
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 533.54, ALogP 3.79, HBA 4, HBD 2, PSA 102.06, QED 0.49
Compound (SMILES): O=C(O)C(=O)N[C@@H]1CC(C(=O)O)=C[C@@H](OC(C(=O)O)C(=O)O)[C@H]1O
InChIKey: ARVCTFCOWBUTPX-PBXRRBTRSA-N
Target: 3-phosphoshikimate 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6D3
Assay: The compound was tested for the inhibition of Escherichia coli 5-enolpyruvyl-shikimate-3-phosphate synthase (EPSP).
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 347.23, ALogP -2.75, HBA 7, HBD 6, PSA 207.76, QED 0.21
Compound (SMILES): O=C(c1ccccc1)N1CCC[C@@H]2C[C@@H](O)[C@H](N3CCC(c4ccccc4)CC3)C[C@H]21
InChIKey: IUJFZAIAEZRGHJ-VEYUFSJPSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of [3H]vesamicol from Vesicular Acetylcholine Transporter (VAChT)
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 418.58, ALogP 4.31, HBA 3, HBD 1, PSA 43.78, QED 0.81
Compound (SMILES): Cn1ncc2c(c1=O)SCCCN2C(=O)CCNCCOc1ccccc1
InChIKey: FZRQKBWFUROSQL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor using receptor binding assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 388.49, ALogP 1.67, HBA 7, HBD 1, PSA 76.46, QED 0.73
Compound (SMILES): COc1ccc(-c2ccc(C(=O)CCCCCCC(=O)Nc3ccccc3N)cc2)cc1OC
InChIKey: DEOIRAXHAMFKGQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Ability to inhibit recombinant human histone deacetylase 1 (HDAC-1).
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 460.57, ALogP 6.12, HBA 5, HBD 2, PSA 90.65, QED 0.19
Compound (SMILES): COc1cc(NC(C)CCCN)c2nc(C(C)(C)C)ccc2c1
InChIKey: IDSOIRUIKYGAHY-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: Inhibition of beta-hematin formation after 16 hrs
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 315.46, ALogP 4.08, HBA 4, HBD 2, PSA 60.17, QED 0.84
Compound (SMILES): CCc1c(Cc2cc(C)cc(C)c2)n(COCCO)c(=O)[nH]c1=O
InChIKey: YMBPFDAIUFGFNC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 332.4, ALogP 1.27, HBA 5, HBD 2, PSA 84.32, QED 0.75
Compound (SMILES): COc1ccccc1OCCNCC(=O)N1CCCOc2c1cnn(C)c2=O
InChIKey: RPWHTQYRIOASSL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor using receptor binding assay
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 388.42, ALogP 0.57, HBA 8, HBD 1, PSA 94.92, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)C3CCCCC3)CC2C(=O)NO)cc1
InChIKey: XJFYJIMKKGZKGX-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Concentration required in vitro to inhibit Matrix metalloprotease-1
Measurement: IC50 = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 487.58, ALogP 2.69, HBA 6, HBD 2, PSA 116.25, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)c3cc(F)ccc3C)CC2C(=O)NO)cc1
InChIKey: YPEMWYFQTIBRAB-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Concentration required in vitro to inhibit Matrix metalloprotease-1
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 513.55, ALogP 2.87, HBA 6, HBD 2, PSA 116.25, QED 0.4
Compound (SMILES): Cc1ccc2c(c1)C(=O)N(CCCCCC(=O)Nc1ccccc1N)C2=O
InChIKey: JMPDTJFOVRXYNL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Ability to inhibit recombinant human histone deacetylase 1 (HDAC-1).
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 365.43, ALogP 3.37, HBA 4, HBD 2, PSA 92.5, QED 0.45
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCN1C(=O)c2cccnc2C1=O
InChIKey: YJZJTIDKFBOCHJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Ability to inhibit recombinant human histone deacetylase 1 (HDAC-1).
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 352.39, ALogP 2.46, HBA 5, HBD 2, PSA 105.39, QED 0.45
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N1CCCCC1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: CGDNGUNKHWRLQQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 424.93, ALogP 4.86, HBA 4, HBD 0, PSA 51.54, QED 0.6
Compound (SMILES): CN(C(=O)Cc1cc(Cl)c(Cl)cc1N=C=S)[C@H](CN1CCCC1)c1ccccc1
InChIKey: NSJVYGCMDQRINS-OAQYLSRUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Tested for inhibitory concentration against [3H]DAMGO binding at sites of mu-opioid receptor in guinea pig brain membrane
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 448.42, ALogP 5.57, HBA 4, HBD 0, PSA 35.91, QED 0.41
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NCc1nc2ccccc2[nH]1)c1ccccc1
InChIKey: KZYLFEASAFYKMW-VUBDAARWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease in peptide cleavage assay
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 675.83, ALogP 5.78, HBA 6, HBD 5, PSA 145.44, QED 0.1
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1nc2ccccc2[nH]1
InChIKey: MQCQKGPGGLVDKU-HUAWEXLISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease in peptide cleavage assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 641.81, ALogP 5.07, HBA 6, HBD 5, PSA 145.44, QED 0.13
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCCc1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: VYDBTNADENXYSN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 460.96, ALogP 5.2, HBA 4, HBD 1, PSA 60.33, QED 0.41
Compound (SMILES): NCCCC(=O)NCCNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: OXTLPCYBROBSBS-GOTSBHOMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: The compound was tested for binding activity towards opioid receptor mu in guinea pig brain membranes.
Measurement: Ki = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 569.66, ALogP -1.81, HBA 8, HBD 8, PSA 217.77, QED 0.1
Compound (SMILES): O=C(NC1CCCC1)P(=O)(O)O
InChIKey: CYCCYWRSDZSMIF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human Carbonic anhydrase 9-mediated CO2 hydration by stopped-flow method
Measurement: IC50 = 8970 nM (pChEMBL 5.050000190734863)
Descriptors: MW 193.14, ALogP 0.82, HBA 2, HBD 3, PSA 86.63, QED 0.57
Compound (SMILES): O=C(NC1CCC1)P(=O)(O)O
InChIKey: UILNVWQPBYOCJX-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-2 was determined
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 179.11, ALogP 0.43, HBA 2, HBD 3, PSA 86.63, QED 0.54
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2cc(N)nc(Br)c2)cc1
InChIKey: JFUKFKPNXVARJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity for human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 343.21, ALogP 1.81, HBA 5, HBD 3, PSA 111.1, QED 0.58
Compound (SMILES): CCCCN(C)C(=O)CCCCCCCCCCC(c1ccc(O)c(C(C)C)c1)c1c(C)cc(OCC(=O)O)cc1C
InChIKey: VURXPVGLFFQSLT-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Binding affinity towards thyroid hormone receptor (hTR beta 1)
Measurement: Kd = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 581.84, ALogP 8.89, HBA 4, HBD 2, PSA 87.07, QED 0.15
Compound (SMILES): COc1cc(-c2ccccc2)nc2nc(C)ccc12
InChIKey: YCKHYNHAPZIJKJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Ability to displace the specific binding of [3H]CHA to adenosine A1 receptor from bovine brain cortical membranes
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 250.3, ALogP 3.61, HBA 3, HBD 0, PSA 35.01, QED 0.7
Compound (SMILES): Oc1ccc2c(O)cc(-c3ccccc3)nc2n1
InChIKey: UYSLLPSTKAYJAM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in human brain cortical membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 238.25, ALogP 2.71, HBA 4, HBD 2, PSA 66.24, QED 0.68
Compound (SMILES): Cn1ncnc1-c1ccc2c(c1)c(C1CCN(CCN3CCNC3=O)CC1)cn2-c1ccc(F)cc1
InChIKey: CLSRMUGSDHADPG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to displace [3H]5-CT (2.0 nM) from HeLa cells of human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 487.58, ALogP 3.77, HBA 6, HBD 1, PSA 71.22, QED 0.45
Compound (SMILES): CCCCc1nn(C(C)C)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: WVYPOJYKXIHIOB-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 532.67, ALogP 4.8, HBA 7, HBD 1, PSA 103.06, QED 0.32
Compound (SMILES): C[C@H](C1CN(c2ccccc2)CCN1C(=O)Cc1ccc(Cl)c(Cl)c1)N1CCCC1
InChIKey: OYRXYIUNONBFEX-FKSKYRLFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Affinity to mu-receptor, using [3H]DAMGO as radioligand in homogenates of guinea pig brain membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 446.42, ALogP 4.74, HBA 3, HBD 0, PSA 26.79, QED 0.66
Compound (SMILES): NC(Cc1c[nH]cn1)C(=O)N1CCCC1
InChIKey: TVLAAZVYMRMYSE-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of human Dipeptidylpeptidase IV.
Measurement: IC50 = 23210 nM (pChEMBL 4.630000114440918)
Descriptors: MW 208.26, ALogP -0.1, HBA 3, HBD 2, PSA 75.01, QED 0.73
Compound (SMILES): CN1CCC(CCN2CCC(c3cn(-c4ccc(F)cc4)c4ccc(-c5ncn(C)n5)cc34)CC2)C1=O
InChIKey: NLEVDCFBQNJLSW-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: Displacement of [3H]prazosin (0.5 nM) from hamster Alpha-1B adrenergic receptor expressed in rat-1 cells
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 500.62, ALogP 4.61, HBA 6, HBD 0, PSA 59.19, QED 0.39
Compound (SMILES): CC(C)Oc1cccc(CC(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccc(F)cc4)CC3)(c3ccc4c(c3)OCO4)C2)c1
InChIKey: GHVPKFCDNOFWEW-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonistic activity against histamine H1 receptor
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 730.88, ALogP 7.44, HBA 8, HBD 0, PSA 86.13, QED 0.12
Compound (SMILES): Cn1cnc(-c2ccc3c(c2)c(C2CCN(CCN4CCNC4=O)CC2)cn3-c2ccc(F)cc2)n1
InChIKey: CBFLLWSFCPBXDU-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: Displacement of [3H]prazosin (0.5 nM) from hamster Alpha-1B adrenergic receptor expressed in rat-1 cells
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 487.58, ALogP 3.77, HBA 6, HBD 1, PSA 71.22, QED 0.45
Compound (SMILES): N[C@@H](CC1CCCCC1)C(=O)N1CCCC1
InChIKey: MGRBWAQKODFLLG-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: In vitro inhibition of porcine Dipeptidylpeptidase II.
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 224.35, ALogP 1.91, HBA 2, HBD 1, PSA 46.33, QED 0.8
Compound (SMILES): Cn1nnc(-c2ccc3c(c2)c(C2CCN(CCN4CCOC4=O)CC2)cn3-c2ccc(F)cc2)n1
InChIKey: SPHRCFFKJXRWLW-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: Displacement of [3H]prazosin (0.5 nM) from hamster Alpha-1B adrenergic receptor expressed in rat-1 cells
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 489.56, ALogP 3.59, HBA 8, HBD 0, PSA 81.31, QED 0.41
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCC(C)C)cc1
InChIKey: LETRMRLPBCPJMA-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 630.69, ALogP 6.18, HBA 8, HBD 1, PSA 112.29, QED 0.21
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2occc2C)cc1
InChIKey: FAZPIUJZFLKBPJ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 638.67, ALogP 6.13, HBA 8, HBD 1, PSA 116.2, QED 0.2
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C2CC2C)cc1
InChIKey: KXYFGMIPNUPRJC-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 612.67, ALogP 5.57, HBA 7, HBD 1, PSA 103.06, QED 0.25
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2cc3ccccc3s2)cc1.ClCCl
InChIKey: FCLCPEYXQLAHIV-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 690.77, ALogP 7.44, HBA 8, HBD 1, PSA 103.06, QED 0.16
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2cc(Cl)sc2Cl)cc1.ClCCl
InChIKey: RMCWBLBSAHVDQY-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 709.6, ALogP 7.6, HBA 8, HBD 1, PSA 103.06, QED 0.16
Compound (SMILES): COc1ccc(C2(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccc(C(=O)O)cc4)CC3)CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C2)cc1OC
InChIKey: SGSDMASCYPMWHE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonistic activity against histamine H1 receptor
Measurement: IC50 = 4.56 nM (pChEMBL 8.34000015258789)
Descriptors: MW 790.91, ALogP 6.59, HBA 11, HBD 1, PSA 141.89, QED 0.11
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccc(C(=O)O)cc4)CC3)(c3ccccc3)C2)cc(OC)c1OC
InChIKey: ZLXCEBAWAKEHFS-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonistic activity against histamine H1 receptor
Measurement: IC50 = 4.47 nM (pChEMBL 8.350000381469727)
Descriptors: MW 730.86, ALogP 6.58, HBA 9, HBD 1, PSA 123.43, QED 0.13
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4cccnc4)CC3)(c3ccccc3)C2)cc(OC)c1OC
InChIKey: AHIOIWMCDDMDRL-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonistic activity against histamine H1 receptor
Measurement: IC50 = 6.38 nM (pChEMBL 8.199999809265137)
Descriptors: MW 687.84, ALogP 6.27, HBA 9, HBD 0, PSA 99.02, QED 0.14
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccco4)CC3)(c3ccccc3)C2)cc(OC)c1OC
InChIKey: SBMCXVUSNRZQAG-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Antagonism of the guinea pig tachykinin NK1 receptor
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 676.81, ALogP 6.47, HBA 9, HBD 0, PSA 99.27, QED 0.14
Compound (SMILES): C[C@@H](C1CN(c2ccccc2)CCN1C(=O)Cc1ccc(Cl)c(Cl)c1)N1CCCC1
InChIKey: OYRXYIUNONBFEX-XNUZUHMRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Affinity to mu-receptor, using [3H]DAMGO as radioligand in homogenates of guinea pig brain membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 446.42, ALogP 4.74, HBA 3, HBD 0, PSA 26.79, QED 0.66
Compound (SMILES): Cn1cnc(-c2ccc3c(c2)c(C2CCN(CCC#N)CC2)cn3-c2ccc(F)cc2)n1
InChIKey: FVDPLVKCBNWFME-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: Displacement of [3H]prazosin (0.5 nM) from hamster Alpha-1B adrenergic receptor expressed in rat-1 cells
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 428.52, ALogP 4.66, HBA 6, HBD 0, PSA 62.67, QED 0.46
Compound (SMILES): Cn1cnc(-c2ccc3c(c2)c(C2CCN(CCN4CCOC4=O)CC2)cn3-c2ccc(F)cc2)n1
InChIKey: KNLXBMUXNMBWBW-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: Displacement of [3H]prazosin (0.5 nM) from hamster Alpha-1B adrenergic receptor expressed in rat-1 cells
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 488.57, ALogP 4.2, HBA 7, HBD 0, PSA 68.42, QED 0.41
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2nc3ccccc3o2)cc1
InChIKey: BXRKFZIBTDBIGD-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 647.68, ALogP 7.05, HBA 8, HBD 1, PSA 112.02, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)NCC(N)=O
InChIKey: XLXSAKCOAKORKW-YBKDWAIYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Ligand Binding Assay: As Alt et al., 2002. Membranes (20 μg) are incubated in 50 mM Tris-HCl, pH 7.4 with [3H]diprenorphine or [3H]nociceptin in the absence or presence of varying concentrations of test compounds for 60 min in a shaking water bath at 25° C. Nonspecific binding is measured using 10 μM naloxone (MOR, DOR, KOR) or N/OFQ (NOP). Samples are filtered through GF/C glass-fiber filtermats mounted on a Brandel cell harvester and rinsed four times with 4° C. 50 mM Tris-HCl, pH 7.4 buffer. Filtermats are dried and 0.1 ml EcoLume scintillation cocktail added to each sample area to soak the filter. Each filtermat in a heat-sealed bag, is counted in a Wallac 1450 MicroBeta Liquid Scintillation and Luminescence Counter.
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 1182.31
Compound (SMILES): C[C@H]1CN(CCc2cccs2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: DGEXSDIRTDWGOA-HNAYVOBHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa-opioid receptor by displacement of [3H]EKC at 10 nM from guinea pig cortical tissue
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 315.48, ALogP 4.3, HBA 3, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CNC(=O)P(=O)(O)O
InChIKey: DKRGQDKOWKPDBY-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-2 was determined
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 139.05, ALogP -0.5, HBA 2, HBD 3, PSA 86.63, QED 0.43
Compound (SMILES): CCCCNC(=O)P(=O)([O-])O.[Na+]
InChIKey: XZWWCSRZYGUJCH-UHFFFAOYSA-M
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-2 was determined
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 181.13, ALogP 0.67, HBA 2, HBD 3, PSA 86.63, QED 0.44
Compound (SMILES): NC(Cc1ccccc1)C(=O)N1CCCC1
InChIKey: XJPALNDNNCWDJU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of human Dipeptidylpeptidase IV.
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 218.3, ALogP 1.18, HBA 2, HBD 1, PSA 46.33, QED 0.83
Compound (SMILES): Cc1c(C)n(-c2ccccc2)c2ncnc(N)c12
InChIKey: YREQEESKYDNGOE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor from rat brain membrane using [3H]R-PIA as radioligand
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 238.29, ALogP 2.62, HBA 4, HBD 1, PSA 56.73, QED 0.71
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2OC)cc1
InChIKey: AZFWKIXDPPZMAV-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 664.71, ALogP 6.24, HBA 8, HBD 1, PSA 112.29, QED 0.18
Compound (SMILES): CCCCc1nn(-c2ccccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)=O)cc1
InChIKey: PXKSZDRAQKHPND-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 539.06, ALogP 4.57, HBA 7, HBD 1, PSA 103.06, QED 0.34
Compound (SMILES): Cc1ccc2c(Cl)cc(-c3ccccc3)nc2n1
InChIKey: CMSOCFLZPHQUAD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Ability to displace the specific binding of [3H]-CGS- to adenosine A2A receptor form bovine brain striatal membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 254.72, ALogP 4.26, HBA 2, HBD 0, PSA 25.78, QED 0.65
Compound (SMILES): Cn1nccc1-c1ccc2c(c1)c(C1CCN(CCN3CCNC3=O)CC1)cn2-c1ccc(F)cc1
InChIKey: YMAOXQVSFQEHJK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to displace [3H]5-CT (2.0 nM) from HeLa cells of human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 486.6, ALogP 4.37, HBA 5, HBD 1, PSA 58.33, QED 0.44
Compound (SMILES): O=C(N1CCCCC1)P(=O)(O)O
InChIKey: LPCNDTNDDXIPDM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-2 was determined
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 193.14, ALogP 0.77, HBA 2, HBD 2, PSA 77.84, QED 0.6
Compound (SMILES): CCCCN(CCCC)C(=O)P(=O)(O)O
InChIKey: NEQAQLUTBGWNLE-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-2 was determined
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 237.24, ALogP 2.19, HBA 2, HBD 2, PSA 77.84, QED 0.67