lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1c(F)cc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1Cl
InChIKey: HOLJYLOVIHBQHO-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human recombinant carbonic anhydrase 5b after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 387.83, ALogP 0.36, HBA 8, HBD 3, PSA 158.13, QED 0.64
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc2c1-c1ccccc1C2
InChIKey: LFQZHAKGDXWDRR-ONEGZZNKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of [3H]YM-09151-2 binding to human Dopamine D2L receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 492.45, ALogP 5.67, HBA 3, HBD 1, PSA 35.58, QED 0.35
Compound (SMILES): O=C(NCCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc2c1-c1ccccc1C2=O
InChIKey: HTQLYZCPYPEYGO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity towards rat Dopamine receptor D3 in Sf9 cells expressing in recombinant baculovirus (Bv) using [125I]IABN as radioligand
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 522.48, ALogP 5.93, HBA 4, HBD 1, PSA 52.65, QED 0.29
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1F
InChIKey: JZSYDIHQPGCMDN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant determined against catalytic domain of human cloned carbonic anhydrase IX
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 353.38, ALogP -0.29, HBA 8, HBD 3, PSA 158.13, QED 0.64
Compound (SMILES): Nc1c(I)cc(S(N)(=O)=O)cc1I
InChIKey: BYEIAMGUAPMMHK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant determined against catalytic domain of human cloned carbonic anhydrase IX
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 424, ALogP 1.13, HBA 3, HBD 2, PSA 86.18, QED 0.52
Compound (SMILES): Nc1c(Br)cc(S(N)(=O)=O)cc1I
InChIKey: DOLZXEMWQANNMS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant determined against catalytic domain of human cloned carbonic anhydrase IX
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 377, ALogP 1.28, HBA 3, HBD 2, PSA 86.18, QED 0.57
Compound (SMILES): Nc1c(Br)cc(S(N)(=O)=O)cc1Br
InChIKey: DLXJPWSYRLLYSV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant determined against catalytic domain of human cloned carbonic anhydrase IX
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 330, ALogP 1.44, HBA 3, HBD 2, PSA 86.18, QED 0.76
Compound (SMILES): Cc1cc(C)c(N(Cc2ccccc2)S(=O)(=O)c2ccc(OCCc3ccccc3)cc2)c(C(=O)NO)c1
InChIKey: QVIMBPCQZGHONM-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibition of TNF-alpha converting enzyme (TACE)
Measurement: IC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 530.65, ALogP 5.44, HBA 5, HBD 2, PSA 95.94, QED 0.21
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ccccn2)cc1
InChIKey: YJGPWNCHDJDGJR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of [125I]IABN binding to human Dopamine D3 receptor expressed in HEK 293 cells
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 483.44, ALogP 5.39, HBA 4, HBD 1, PSA 48.47, QED 0.44
Compound (SMILES): CC(C)CCNC(=O)[C@@H](O)[C@H](N)Cc1ccccc1
InChIKey: WABAJXKDQWZIOJ-KGLIPLIRSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory activity against Aminopeptidase M
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 264.37, ALogP 1.08, HBA 3, HBD 3, PSA 75.35, QED 0.69
Compound (SMILES): O=C(NC/C=C\CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccccc1
InChIKey: DHOCETPWLQILEE-PLNGDYQASA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonistic activity of quinpirole stimulation of mitogenesis in human Dopamine receptor D3 transfected CHO cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 404.34, ALogP 4.1, HBA 3, HBD 1, PSA 35.58, QED 0.74
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccccc1
InChIKey: DHOCETPWLQILEE-SNAWJCMRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Stimulation of quinpirole stimulation of mitogenesis in human Dopamine receptor D3 transfected CHO cells
Measurement: IC50 = 7.72 nM (pChEMBL 8.109999656677246)
Descriptors: MW 404.34, ALogP 4.1, HBA 3, HBD 1, PSA 35.58, QED 0.74
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2c(c1)Cc1ccccc1-2
InChIKey: ZCTVOGWWMHRQLN-ONEGZZNKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Mitogenic stimulation or antagonism of 30 nM quinpirole-stimulated mitogenesis in CHO cells expressing human dopamine D3 receptor
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 492.45, ALogP 5.67, HBA 3, HBD 1, PSA 35.58, QED 0.35
Compound (SMILES): N[C@H](CS)Cc1ccc(OCc2ccccc2)cc1
InChIKey: ZGZUKKMFYTUYHA-HNNXBMFYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition constant was determined against epoxide hydrolase
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 273.4, ALogP 3.07, HBA 3, HBD 2, PSA 35.25, QED 0.79
Compound (SMILES): OC[C@H]1C[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JIBVHQBGLJITFH-CUBALJKWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Stimulation of [35S]GTP-gamma-S, against human adenosine A3 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.29, ALogP 1.32, HBA 8, HBD 4, PSA 116.32, QED 0.41
Compound (SMILES): N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)C(=O)OCc1ccccc1
InChIKey: KPMSBJXCMIJUDG-QFIPXVFZSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Ability to inhibit amidase activity of LTA4 hydrolase (1.4 ug) purified from human leukocytes
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 389.45, ALogP 3.45, HBA 5, HBD 1, PSA 78.62, QED 0.45
Compound (SMILES): CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: MPBVHIBUJCELCL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 319.23, ALogP 0.5, HBA 4, HBD 5, PSA 138.53, QED 0.31
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SQMWSBKSHWARHU-SDBHATRESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity for adenosine A2A receptor was determined by displacement of [3H]-DPCPX from rat striatal membranes.
Measurement: Ki = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 335.36, ALogP -0.21, HBA 9, HBD 4, PSA 125.55, QED 0.6
Compound (SMILES): Nc1c(Br)cc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1Br
InChIKey: FOUMLJPHHOLTNI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant determined against catalytic domain of human cloned carbonic anhydrase IX
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 493.18, ALogP 1.09, HBA 8, HBD 3, PSA 158.13, QED 0.54
Compound (SMILES): Nc1c(Cl)cc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1Br
InChIKey: PUGUGQZVQLLOFL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant determined against catalytic domain of human cloned carbonic anhydrase IX
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 448.73, ALogP 0.98, HBA 8, HBD 3, PSA 158.13, QED 0.59
Compound (SMILES): CC(=O)Nc1ccc(S(N)(=O)=O)cc1F
InChIKey: YTHYXJIVXIFMCE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant determined against catalytic domain of human cloned carbonic anhydrase IX
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 232.24, ALogP 0.43, HBA 3, HBD 2, PSA 89.26, QED 0.77
Compound (SMILES): O=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cc1)c1ccc(F)cc1Cl
InChIKey: KXIIKZWYFOMDJV-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of [3H]AVP binding to Dawley rat kidney medullary vasopressin V2 receptor.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 459.91, ALogP 5.74, HBA 3, HBD 1, PSA 54.34, QED 0.42
Compound (SMILES): C=C[C@@H](O)C#CC#C[C@@H](O)/C=C\CCCCCCC
InChIKey: QWCNQXNAFCBLLV-YWALDVPYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 2515 nM (pChEMBL 5.599999904632568)
Descriptors: MW 260.38, ALogP 2.82, HBA 2, HBD 2, PSA 40.46, QED 0.4
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2cc(F)ccc2[nH]1
InChIKey: IMCPEGAWOYJDMH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonistic activity of quinpirole stimulation of mitogenesis in human Dopamine receptor D3 transfected CHO cells
Measurement: IC50 = 52.4 nM (pChEMBL 7.28000020980835)
Descriptors: MW 463.38, ALogP 4.95, HBA 3, HBD 2, PSA 51.37, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C)cc(N(C)C)cc2C(=O)NO)cc1
InChIKey: WYWAKLNLTJVWAB-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibition of TNF-alpha converting enzyme (TACE)
Measurement: IC50 = 633 nM (pChEMBL 6.199999809265137)
Descriptors: MW 470.55, ALogP 2.98, HBA 7, HBD 2, PSA 112.07, QED 0.38
Compound (SMILES): Cc1cc(Br)cc(C(=O)NO)c1N(C)S(=O)(=O)c1ccc(-c2ccc(OCc3ccsc3)cc2)cc1
InChIKey: MLRVULAXCZJAAN-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibition of TNF-alpha converting enzyme (TACE)
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 587.52, ALogP 6.01, HBA 6, HBD 2, PSA 95.94, QED 0.19
Compound (SMILES): Nc1c(F)cc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1I
InChIKey: YMECUEKBIBTNRW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant determined against catalytic domain of human cloned carbonic anhydrase IX
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 479.28, ALogP 0.31, HBA 8, HBD 3, PSA 158.13, QED 0.42
Compound (SMILES): NS(=O)(=O)O
InChIKey: IIACRCGMVDHOTQ-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9HVB9
Assay: Inhibition of Pseudomonas aeruginosa PAO1 type-2 beta-carbonic anhydrase psCA3 expressed in Escherichia coli Tuner BL21 (DE3) cells pre-incubated for 15 mins at pH 8.3 and 293K by CO2 hydration reaction based colorimetric stopped-flow method
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 97.09, ALogP -1.25, HBA 2, HBD 2, PSA 80.39, QED 0.37
Compound (SMILES): Nc1c(Cl)cc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1Cl
InChIKey: DGNUOTXXMYEVBK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant determined against catalytic domain of human cloned carbonic anhydrase IX
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 404.28, ALogP 0.88, HBA 8, HBD 3, PSA 158.13, QED 0.64
Compound (SMILES): Nc1c(F)cc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1Br
InChIKey: KHBWKBINDOFBGN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant determined against catalytic domain of human cloned carbonic anhydrase IX
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 432.28, ALogP 0.47, HBA 8, HBD 3, PSA 158.13, QED 0.59
Compound (SMILES): O=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cc1)c1ccc(Cl)cc1Cl
InChIKey: QJUIBLKMWVDTSN-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]AVP from vasopressin V2 receptor of rat kidney medulla.
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 476.36, ALogP 6.26, HBA 3, HBD 1, PSA 54.34, QED 0.38
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@@H](N)Cc1ccccc1)C(=O)O
InChIKey: VGGGPCQERPFHOB-IHRRRGAJSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 308.38, ALogP 0.53, HBA 4, HBD 4, PSA 112.65, QED 0.56
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccccc1
InChIKey: WGGMBWMYJSVPSG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of [3H]dexamethasone binding to human glucocorticoid receptor
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 380.51, ALogP 4.57, HBA 3, HBD 1, PSA 49.41, QED 0.65
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(C(=O)N3Cc4cccn4Cc4ccccc43)cc2)c1C
InChIKey: QGOKJKVNYIGYAR-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]AVP from vasopressin V2 receptor of rat kidney medulla.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 435.53, ALogP 5.57, HBA 3, HBD 1, PSA 54.34, QED 0.46
Compound (SMILES): CC1(C)C=Cc2cc3ccc(=O)oc3cc2O1
InChIKey: QOTBQNVNUBKJMS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 228.25, ALogP 2.98, HBA 3, HBD 0, PSA 39.44, QED 0.65
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: JCCNYMKQOSZNPW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.89, ALogP 4.89, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cc1
InChIKey: YAFQVGKLSDATNJ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human V2 receptor expressed in murine fibroblast cell line (LV2) membranes
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 439.49, ALogP 5.4, HBA 3, HBD 1, PSA 54.34, QED 0.46
Compound (SMILES): Nc1c(I)cc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1I
InChIKey: GZOGYGSYSRTUBF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant determined against catalytic domain of human cloned carbonic anhydrase IX
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 587.18, ALogP 0.78, HBA 8, HBD 3, PSA 158.13, QED 0.35
Compound (SMILES): COc1cc2ccc(=O)oc2cc1O
InChIKey: RODXRVNMMDRFIK-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 192.17, ALogP 1.51, HBA 4, HBD 1, PSA 59.67, QED 0.7
Compound (SMILES): COC1=CC(=O)c2nc(Cl)ccc2C1=O
InChIKey: FJEPCSBUTWZVLD-UHFFFAOYSA-N
Target: RNA-editing ligase 1, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P86926
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of Trypanosoma brucei RNA editing ligase 1 (TbREL1)..   (Class of assay: confirmatory) 
Measurement: IC50 = 28287 nM (pChEMBL 4.550000190734863)
Descriptors: MW 223.62, ALogP 1.64, HBA 4, HBD 0, PSA 56.26, QED 0.68
Compound (SMILES): CN1C(=O)c2c(nc(Cc3ccc(-c4ccccc4)cc3)n2Cc2ccccc2)N2CC3(CCCC3)N=C12
InChIKey: RRRMTTFOHGYQIH-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 501.63, ALogP 5.76, HBA 5, HBD 0, PSA 53.73, QED 0.35
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1Br
InChIKey: NOYGCWVGNBCIJK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant determined against catalytic domain of human cloned carbonic anhydrase IX
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 414.29, ALogP 0.33, HBA 8, HBD 3, PSA 158.13, QED 0.61
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1Cl
InChIKey: CYGCWJCVIJAEOL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant determined against catalytic domain of human cloned carbonic anhydrase IX
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 369.84, ALogP 0.22, HBA 8, HBD 3, PSA 158.13, QED 0.65
Compound (SMILES): CCCCCN(C(=O)c1ccccc1)c1ccc2nc(CCC)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c(=O)c2c1
InChIKey: JQXJNTQZCWEHKS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Inhibitory concentration against angiotensin II receptor, type 1
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 611.75, ALogP 7.08, HBA 7, HBD 1, PSA 109.66, QED 0.15
Compound (SMILES): CC(=O)Nc1ccc(S(N)(=O)=O)cc1I
InChIKey: GCRIGMNGJAFESW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant determined against catalytic domain of human cloned carbonic anhydrase IX
Measurement: Ki = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 340.14, ALogP 0.9, HBA 3, HBD 2, PSA 89.26, QED 0.78
Compound (SMILES): CC(=O)Nc1ccc(S(N)(=O)=O)cc1Br
InChIKey: KEWVRXYADHXOPL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant determined against catalytic domain of human cloned carbonic anhydrase IX
Measurement: Ki = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 293.14, ALogP 1.05, HBA 3, HBD 2, PSA 89.26, QED 0.85
Compound (SMILES): CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c(n1c1ccccc41)[C@@H]32
InChIKey: DDNCQMVWWZOMLN-IRLDBZIGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 350.46, ALogP 4.15, HBA 4, HBD 0, PSA 34.47, QED 0.78
Compound (SMILES): CCCN(CCC)C1CCc2ccc3[nH]cc(Cl)c3c2C1
InChIKey: AXWVKOPRBOVXMC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor alpha expressed in CHO-K1 cells, using [3H]-5-HT as the radioligand.
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 304.87, ALogP 4.8, HBA 1, HBD 1, PSA 19.03, QED 0.84
Compound (SMILES): CC(=O)NN[C@H]1CSSSSC[C@@H]2NC(=O)[C@@H]3CSSSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)C(N)=O)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@@H]4CSSSSC[C@H](NC(=O)[C@H](Cc5ccc(O)cc5)NC(=O)[C@H](CSSSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc5c[nH]cn5)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C(C)C)NC1=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N3)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC2=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N4
InChIKey: MYQDHXIMPMJXBQ-MNQAAEEESA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Effective concentration against mouse Melanocortin 5 receptor
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 4241.19
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CC(=O)ONCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: AQZUWHBMAIRHAI-ZVMIYURWSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Effective concentration against mouse Melanocortin 5 receptor
Measurement: EC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 1040.2
Compound (SMILES): CCCN(CCC)C1CCc2ccc3[nH]cc(C(C)=O)c3c2C1
InChIKey: VMXHWDJFMZJHSQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 expressed in CHO-K1 cells, using [3H]U-86170 as the radioligand.
Measurement: Ki = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 312.46, ALogP 4.35, HBA 2, HBD 1, PSA 36.1, QED 0.81
Compound (SMILES): CCCN(CCC)[C@H]1CCc2ccc3[nH]cc(C#N)c3c2C1
InChIKey: ODCNQSRYNGLVNW-INIZCTEOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 expressed in CHO-K1 cells, using [3H]U-86170 as the radioligand.
Measurement: Ki = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 295.43, ALogP 4.02, HBA 2, HBD 1, PSA 42.82, QED 0.91
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2ccc3[nH]cc(C#N)c3c2C1
InChIKey: ODCNQSRYNGLVNW-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor alpha expressed in CHO-K1 cells, using [3H]-5-HT as the radioligand.
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 295.43, ALogP 4.02, HBA 2, HBD 1, PSA 42.82, QED 0.91
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Cl)cc1F
InChIKey: WWKUDAJCCSNRRV-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of [3H]dexamethasone binding to glucocorticoid receptor
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 432.95, ALogP 5.37, HBA 3, HBD 1, PSA 49.41, QED 0.55
Compound (SMILES): CN1C(=O)c2[nH]c(CC3CCCC3)nc2N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: ICHOZXKLZAXFTB-NEPJUHHUSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 313.41, ALogP 2.33, HBA 4, HBD 1, PSA 64.59, QED 0.91
Compound (SMILES): CN(CC(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1
InChIKey: KBIKENJDJYPBNS-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Bos taurus
UniProt: P05363
Assay: Binding affinity against bovine Tachykinin receptor 2
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 511.49, ALogP 6.22, HBA 3, HBD 1, PSA 43.78, QED 0.39
Compound (SMILES): CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: MJJALKDDGIKVBE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Compound is evaluated for in vitro receptor binding affinity against 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 469.67, ALogP 7.22, HBA 3, HBD 0, PSA 29.54, QED 0.31
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: MIBNONCHNQYLDV-XNIJJKJLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity towards adenosine A1 receptor from rat cortical membranes using [3H]DPCPX
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 517.71, ALogP 1.31, HBA 9, HBD 4, PSA 125.55, QED 0.29
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(C(=O)C3CCN(C4CCCCC4)CC3)cc2)cc1
InChIKey: RINSDLXTLQIMOU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity against Muscarinic acetylcholine receptor M4
Measurement: Ki = 9.05 nM (pChEMBL 8.039999961853027)
Descriptors: MW 441.59, ALogP 4.76, HBA 5, HBD 0, PSA 63.68, QED 0.61
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2cc(F)c3[nH]ccc3c2C1
InChIKey: YCTBHVBIEDZWCH-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from CHO-K1 cells, using [3H]U-86,170 as the radioligand.
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 288.41, ALogP 4.29, HBA 1, HBD 1, PSA 19.03, QED 0.87
Compound (SMILES): O=c1oc2ccccc2cc1-c1ccc(O)cc1
InChIKey: ROGXIFKSIOPJFE-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 238.24, ALogP 3.17, HBA 3, HBD 1, PSA 50.44, QED 0.66
Compound (SMILES): Nc1ccc(C2(C3CCCCC3)CCC(=O)NC2=O)cc1
InChIKey: NTKWRAAWKFNECW-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Concentration inhibiting Aromatase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 286.38, ALogP 2.52, HBA 3, HBD 2, PSA 72.19, QED 0.65
Compound (SMILES): CCCN(CCC)[C@H]1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: DSEPKSLFXGYPIU-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor beta expressed in CHO-K1 cells, using [3H]5-HT as the radioligand.
Measurement: Ki = 939 nM (pChEMBL 6.03000020980835)
Descriptors: MW 298.43, ALogP 3.96, HBA 2, HBD 1, PSA 36.1, QED 0.82
Compound (SMILES): CCCN(CCC)C1CCc2c(ccc(F)c2N)C1
InChIKey: GBMSGSHLNWAQNZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from CHO-K1 cells, using [3H]U-86,170 as the radioligand.
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 264.39, ALogP 3.39, HBA 2, HBD 1, PSA 29.26, QED 0.83
Compound (SMILES): CC(=O)Nc1ccc(S(N)(=O)=O)cc1Cl
InChIKey: AQSIXLYSCABSLD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant determined against catalytic domain of human cloned carbonic anhydrase IX
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 248.69, ALogP 0.95, HBA 3, HBD 2, PSA 89.26, QED 0.82
Compound (SMILES): Nc1c(F)cc(S(N)(=O)=O)cc1Br
InChIKey: GKYQTYGVQVABPW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant determined against catalytic domain of human cloned carbonic anhydrase IX
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 269.09, ALogP 0.82, HBA 3, HBD 2, PSA 86.18, QED 0.74
Compound (SMILES): Nc1c(F)cc(S(N)(=O)=O)cc1Cl
InChIKey: XFMRTCFRRBAJHW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant determined against catalytic domain of human cloned carbonic anhydrase IX
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 224.64, ALogP 0.71, HBA 3, HBD 2, PSA 86.18, QED 0.69
Compound (SMILES): COc1ccc([S+]([O-])c2ccc(C(C)C3CCN(C4CCCCC4)CC3)cc2)cc1
InChIKey: NDXFHBBFUCQHAL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity against Muscarinic acetylcholine receptor M4
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 425.64, ALogP 6.01, HBA 3, HBD 0, PSA 35.53, QED 0.53
Compound (SMILES): O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: ZKLPARSLTMPFCP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG potassium channel in HEK293 cells by patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 388.9, ALogP 3.15, HBA 4, HBD 1, PSA 53.01, QED 0.7
Compound (SMILES): O=c1oc(-c2ccc(O)c(O)c2)cc2cc(O)cc(O)c12
InChIKey: NHFGEHLUROYMEB-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Human Intestinal Alkaline Phosphatase using Mouse Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2544, AID2574]
Measurement: IC50 = 7570 nM (pChEMBL 5.119999885559082)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(C(C#N)N3CCN(C4CCCCC4)CC3)cc2)cc1
InChIKey: SEXKJERBKVAFLC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity against Muscarinic acetylcholine receptor M4
Measurement: Ki = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 453.61, ALogP 4.04, HBA 6, HBD 0, PSA 73.64, QED 0.66
Compound (SMILES): CNC(=O)Cn1c2c(c3ccccc31)CCN(CCCCC13CCCc4cccc(c41)NC3=O)C2
InChIKey: WTHVGNDEIMLIHE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: In vitro binding affinity at 5-hydroxytryptamine 1B receptor in rat striatal muscles using [125I](-)-iodocyanopindolol as the radioligand
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 470.62, ALogP 4.14, HBA 4, HBD 2, PSA 66.37, QED 0.51
Compound (SMILES): C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CCN(C2CCCCC2)CC1
InChIKey: OFTJLQGRWRVUFL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity against Muscarinic acetylcholine receptor M4
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 439.62, ALogP 5.59, HBA 4, HBD 0, PSA 46.61, QED 0.59
Compound (SMILES): Oc1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1
InChIKey: HGEYJZMMUGWEOT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 346.47, ALogP 4.99, HBA 2, HBD 2, PSA 39.26, QED 0.62
Compound (SMILES): C[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](Cc2ccc(O)cc2)NN)CC(=O)NC(C(=O)NN[C@H](Cc2ccc(O)cc2)C(=O)C(=O)O)NC(=O)C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: BXPSHOXUOUAVOO-DTLZHJRJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Inhibitory concentration towards melanocortin MC4 receptor by displacing radioligand [125I]NDP-MSH
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 1421.5
Compound (SMILES): C[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NN)CC(=O)NC(C(=O)NN[C@H](Cc2ccc(O)cc2)C(=O)C(=O)O)NC(=O)C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: BXPSHOXUOUAVOO-XLFZXRFMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Inhibitory concentration towards melanocortin MC4 receptor by displacing radioligand [125I]NDP-MSH
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 1421.5
Compound (SMILES): N=C(N)c1ccc(O)c(/C=C/CNC(=O)c2ccc(-c3ccnc(C(N)=O)c3)cc2)c1
InChIKey: VSHBEBIVNLJTGI-OWOJBTEDSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Compound was evaluated for the inhibitory activity against Activated protein C
Measurement: Ki ~ 18500 nM (pChEMBL 4.732999801635742)
Descriptors: MW 415.45, ALogP 2.28, HBA 5, HBD 5, PSA 155.18, QED 0.3
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NN)CC(=O)NC(C(=O)NN[C@H](Cc2ccc(O)cc2)C(=O)C(=O)O)NC(=O)C(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: XEZOOYRFZJZPBS-UOCTVQLESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Inhibitory concentration towards melanocortin MC4 receptor by displacing radioligand [125I]NDP-MSH
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1421.5
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NN)CC(=O)NC(C(=O)NN[C@H](Cc2ccc(O)cc2)C(=O)C(=O)O)NC(=O)C(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: XEZOOYRFZJZPBS-AGAQULSSSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Effective concentration against mouse Melanocortin 5 receptor
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1421.5
Compound (SMILES): CCCOc1nsnc1C1=CCCN(C)C1
InChIKey: VGRPVZDIAOGCMM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells in continuous presence of radioligand
Measurement: IC50 = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 239.34, ALogP 2.05, HBA 5, HBD 0, PSA 38.25, QED 0.81
Compound (SMILES): CN1C(=O)CC(=O)N(c2ccccc2)c2cc(Cl)ccc21
InChIKey: CXOXHMZGEKVPMT-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human MC4R in an in vitro assay with cellular components measured by scintillation proximity assay in vitro assay with cellular components
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.75, ALogP 3.37, HBA 2, HBD 0, PSA 40.62, QED 0.76
Compound (SMILES): CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1ccccn1)C(C)C
InChIKey: QPVWMQXBTCSLCB-BYAJYZPISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Compound was evaluated for the inhibitory constant towards Human Carbonic anhydrase II (HCA II)
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 795, ALogP 3.69, HBA 8, HBD 6, PSA 189.12, QED 0.08
Compound (SMILES): CCCN(CCC)C1CCc2cc(F)c3[nH]ccc3c2C1
InChIKey: YCTBHVBIEDZWCH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from CHO-K1 cells, using [3H]U-86,170 as the radioligand.
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 288.41, ALogP 4.29, HBA 1, HBD 1, PSA 19.03, QED 0.87
Compound (SMILES): COc1ccccc1N1CCN(CC2CN3C(=O)Nc4ccccc4C3=N2)CC1
InChIKey: ZAKQYSXDZKMEJJ-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Compound is evaluated for binding affinity towards Alpha-2B adrenergic receptor using [3H]prazosin
Measurement: Ki = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 391.48, ALogP 2.49, HBA 5, HBD 1, PSA 60.41, QED 0.87
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2ccc3[nH]cc(C(=O)C(N)=O)c3c2C1
InChIKey: YHKGAKFTSNNUIP-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from CHO-K1 cells, using [3H]U-86,170 as the radioligand.
Measurement: Ki = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 341.46, ALogP 2.82, HBA 3, HBD 2, PSA 79.19, QED 0.6
Compound (SMILES): O=C1N[C@H](CS)C(=O)N(CC2CCCCC2)[C@@H]1CC1CCCCC1
InChIKey: NTWPNMLRTBRVIB-IAGOWNOFSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of matrilysin (Matrix metalloprotease-7)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 352.54, ALogP 3.16, HBA 3, HBD 2, PSA 49.41, QED 0.75
Compound (SMILES): O=C1Nc2cccc3c2C1(CCCCN1CC=C(c2ccccc2)CC1)CCC3
InChIKey: JBQOYPLKTTXLSQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Compound was evaluated for its ability to displace [3H]LSD binding from human recombinant 5-hydroxytryptamine 6 receptor
Measurement: Ki = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 386.54, ALogP 5.17, HBA 2, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): O=C(O)Cc1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: IULOBWFWYDMECP-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: In vitro thromboxane A2 antagonistic activity on U-46619 (0.1 uM) induced contraction of rat aorta
Measurement: IC50 = 37.1 nM (pChEMBL 7.429999828338623)
Descriptors: MW 353.83, ALogP 2.49, HBA 3, HBD 2, PSA 83.47, QED 0.8
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: DSEPKSLFXGYPIU-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of the radioligand [3H]spiperone from D2 receptor
Measurement: Ki = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 298.43, ALogP 3.96, HBA 2, HBD 1, PSA 36.1, QED 0.82
Compound (SMILES): CCCN(CCC)C1CCc2ccc3[nH]cc(C(=O)C(F)(F)F)c3c2C1
InChIKey: FNUVHMFBVOHLQV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from CHO-K1 cells, using [3H]U-86,170 as the radioligand.
Measurement: Ki = 544 nM (pChEMBL 6.260000228881836)
Descriptors: MW 366.43, ALogP 4.89, HBA 2, HBD 1, PSA 36.1, QED 0.74
Compound (SMILES): N=C(N)c1ccc(O)c(CCCNC(=O)c2ccc(-c3cccc(C(N)=O)c3)cc2)c1
InChIKey: LGGSWURRUMPZNN-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Compound was evaluated for the inhibitory activity against Activated protein C
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 416.48, ALogP 2.8, HBA 4, HBD 5, PSA 142.29, QED 0.22
Compound (SMILES): CCCN(CCC)C1CCc2cc(F)c3c(ccn3C)c2C1
InChIKey: VAATVGITWGBTOR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from CHO-K1 cells, using [3H]U-86,170 as the radioligand.
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 302.44, ALogP 4.3, HBA 2, HBD 0, PSA 8.17, QED 0.8
Compound (SMILES): Cc1ncc2c(c1O)COP(=O)(O)OC2
InChIKey: KCAJHODRYGNBSX-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51577
Assay: The compound was evaluated for antagonist activity against recombinant rat P2X purinoceptor 4 (P2X4) 3 uM
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 231.14, ALogP 1.24, HBA 5, HBD 2, PSA 88.88, QED 0.65
Compound (SMILES): O=C1N[C@@H](CS)C(=O)N(CC2CCCCC2)[C@@H]1CC1CCCCC1
InChIKey: NTWPNMLRTBRVIB-DLBZAZTESA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of matrilysin (Matrix metalloprotease-7)
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 352.54, ALogP 3.16, HBA 3, HBD 2, PSA 49.41, QED 0.75
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCCC[C@H]1CN1CCCC1
InChIKey: GHCCBWMZKJQGLS-HNNXBMFYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 355.31, ALogP 4.01, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2cc(F)c3[nH]cc(C=O)c3c2C1
InChIKey: ICOOOYKBBQSJND-OAHLLOKOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity against Dopamine receptor D3 from CHO-K1 cells, using [3H]spiperone as the radioligand.
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 316.42, ALogP 4.1, HBA 2, HBD 1, PSA 36.1, QED 0.81
Compound (SMILES): CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1
InChIKey: NDAUXUAQIAJITI-LBPRGKRZSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 239.31, ALogP 1.31, HBA 4, HBD 4, PSA 72.72, QED 0.64
Compound (SMILES): Nc1ccccc1N
InChIKey: GEYOCULIXLDCMW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 108.14, ALogP 0.85, HBA 2, HBD 2, PSA 52.04, QED 0.48
Compound (SMILES): CN(C)CCOC(C)(c1ccccc1)c1ccccn1
InChIKey: HCFDWZZGGLSKEP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.38, ALogP 2.92, HBA 3, HBD 0, PSA 25.36, QED 0.81
Compound (SMILES): O=C1N[C@H](CS)C(=O)N(CC2CCCCC2)[C@H]1CC1CCCCC1
InChIKey: NTWPNMLRTBRVIB-SJORKVTESA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of matrilysin (Matrix metalloprotease-7)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 352.54, ALogP 3.16, HBA 3, HBD 2, PSA 49.41, QED 0.75
Compound (SMILES): O=C1N[C@@H](CS)C(=O)N(CC2CCCCC2)[C@H]1CC1CCCCC1
InChIKey: NTWPNMLRTBRVIB-IRXDYDNUSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of stromelysin (Matrix metalloprotease-3)
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 352.54, ALogP 3.16, HBA 3, HBD 2, PSA 49.41, QED 0.75
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CSSSSC[C@@H]3NC(=O)[C@@H]4CCCN4C(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]4CSSSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CSSSSC[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CC(N)=O)NC1=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CSSSSC[C@H](N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N4)NC3=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSSSC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCCN=C(N)N)NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: ZLKHOOSBNUOOBR-LXDMXSLBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Inhibitory concentration towards melanocortin MC4 receptor by displacing radioligand [125I]-hAGRP(82-132)
Measurement: IC50 = 5.48 nM (pChEMBL 8.260000228881836)
Descriptors: MW 5511.8
Compound (SMILES): CC(=O)NN[C@H]1CSSSSC[C@@H]2NC(=O)[C@@H]3CSSSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)C(N)=O)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@@H]4CSSSSC[C@H](NC(=O)[C@H](Cc5ccc(O)cc5)NC(=O)[C@H](CSSSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc5c[nH]cn5)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C(C)C)NC1=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N3)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC2=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NN(Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N4
InChIKey: VXPXNPZGHGRGER-GVUQCVNKSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Effective concentration against mouse Melanocortin 5 receptor
Measurement: EC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 4418.35
Compound (SMILES): CCCN(CCC)C1CCc2ccc3[nH]cc(CC(F)(F)F)c3c2C1
InChIKey: LKUMKJQSYINUSG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor alpha expressed in CHO-K1 cells, using [3H]-5-HT as the radioligand.
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 352.44, ALogP 5.25, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NN)CSSSSC[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)C(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: OKOCHODOEYLAGS-IYYUMRKJSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Effective concentration against mouse Melanocortin 5 receptor
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1437.72
Compound (SMILES): COc1ccc([S+]([O-])c2ccc(C(C)N3CCN(C4CCCCC4)CC3)cc2)cc1
InChIKey: YQGXZPSEAUHNIN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity against Muscarinic acetylcholine receptor M4
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 426.63, ALogP 4.87, HBA 4, HBD 0, PSA 38.77, QED 0.62
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2ccc3[nH]c(C#N)cc3c2C1
InChIKey: WDDZPZKGLZNGEH-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]U-86170 from human D2-dopamine receptor expressed in CHO K1 cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 295.43, ALogP 4.02, HBA 2, HBD 1, PSA 42.82, QED 0.91
Compound (SMILES): CC(C)OC(=O)c1cn(Cc2c(F)cccc2F)c2sc(-c3ccc(NC(=O)C(C)C)cc3)c(CN(C)Cc3ccccc3)c2c1=O
InChIKey: RANJJVIMTOIWIN-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity against gonadotropin-releasing hormone receptor of rat
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 657.78, ALogP 7.85, HBA 7, HBD 1, PSA 80.64, QED 0.15
Compound (SMILES): CCCN1CCO[C@@H]2c3cc(O)ccc3OC[C@H]21
InChIKey: YOILXOMTHPUMRG-TZMCWYRMSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 249.31, ALogP 1.94, HBA 4, HBD 1, PSA 41.93, QED 0.87
Compound (SMILES): C[C@H](Nc1cc(-c2c(-c3cccc(C(F)(F)F)c3)nc(C3CCNCC3)n2C)ccn1)c1ccccc1
InChIKey: ZLQKJFNLHHGAQF-IBGZPJMESA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.59, ALogP 6.81, HBA 5, HBD 2, PSA 54.77, QED 0.3
Compound (SMILES): Cc1cc(-c2nnc3c4ccccc4c(OCc4cn(C)nn4)nn23)no1
InChIKey: NZMJFRXKGUCYNP-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Binding affinity to GABA-A alpha1 (unknown origin)
Measurement: Ki = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 362.35, ALogP 1.95, HBA 10, HBD 0, PSA 109.05, QED 0.48