lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): ClCCCCl
InChIKey: YHRUOJUYPBUZOS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 112.99, ALogP 1.85, HBA 0, HBD 0, PSA 0, QED 0.48
Compound (SMILES): CC1(C)C=Cc2cc3c(C(F)(F)F)cc(O)nc3cc2N1
InChIKey: MMLSXRYBGYGQEP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in CV1 cells
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 294.28, ALogP 4.18, HBA 3, HBD 2, PSA 45.15, QED 0.77
Compound (SMILES): CN1C(=O)C(Nc2ccccc2)=C(c2ccccc2)C1=O
InChIKey: VHMAXOKYWIMGCU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibitory concentration was determined against human glycogen synthase kinase-3 alpha
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 278.31, ALogP 2.51, HBA 3, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): Cc1nn2c(N3CCN(Cc4ccccc4)CC3)cccc2c1CN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: OHHKPQVUUXXVGV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro binding affinity at human cloned dopamine receptor D3 stably expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 515.11, ALogP 4.94, HBA 6, HBD 0, PSA 30.26, QED 0.36
Compound (SMILES): Clc1ccc(N2CCN(Cc3cnn4c(N5CCN(Cc6ccccc6)CC5)cccc34)CC2)cc1
InChIKey: GYWHDZIJHYATFG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro binding affinity at human cloned dopamine receptor D3 stably expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 501.08, ALogP 4.63, HBA 6, HBD 0, PSA 30.26, QED 0.38
Compound (SMILES): C#Cc1cccc2c(CN3CCN(c4ccc(Cl)cc4)CC3)c(C)nn12
InChIKey: RZAVUFOOSFLHIY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro binding affinity at human cloned dopamine receptor D3 stably expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 364.88, ALogP 3.6, HBA 4, HBD 0, PSA 23.78, QED 0.66
Compound (SMILES): CCC(NC(C)C)C(O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: FKNXQNWAXFXVNW-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 290.36, ALogP 2.04, HBA 4, HBD 4, PSA 85.35, QED 0.68
Compound (SMILES): CS(=O)(=O)CCNc1nc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)cs1
InChIKey: LJOCIHRQARKISZ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB-2 overexpressing N87 (Gastric) tumor cell proliferation
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 584.1, ALogP 6.32, HBA 9, HBD 2, PSA 106.1, QED 0.2
Compound (SMILES): CS(=O)(=O)CCNc1nc(-c2ccc3ncnc(Nc4ccc5c(cnn5Cc5ccccc5)c4)c3c2)cs1
InChIKey: PYTBGGBGRRJDNT-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB-2 overexpressing N87 (Gastric) tumor cell proliferation
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 555.69, ALogP 5.35, HBA 10, HBD 2, PSA 114.69, QED 0.25
Compound (SMILES): Clc1ccc(N2CCN(Cc3cnn4c(-c5ccccc5)cccc34)CC2)cc1
InChIKey: XDYCBVKXSXIDCW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro binding affinity at human cloned dopamine receptor D3 stably expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 402.93, ALogP 4.98, HBA 4, HBD 0, PSA 23.78, QED 0.48
Compound (SMILES): CS(=O)(=O)CCNc1nc(-c2ccc3ncnc(Nc4ccc(OCc5ccccc5)c(Cl)c4)c3c2)cs1
InChIKey: LYKORKBUGRQTBH-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB-2 overexpressing N87 (Gastric) tumor cell proliferation
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 566.11, ALogP 6.19, HBA 9, HBD 2, PSA 106.1, QED 0.21
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N(C)[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KONMZUWCOVKBMG-ZYADHFCISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]BH-CCK-8 from Cholecystokinin type B receptor of guinea pig cortex
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 840.98, ALogP 3.9, HBA 8, HBD 8, PSA 254.15, QED 0.06
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O
InChIKey: LDCYZAJDBXYCGN-VIFPVBQESA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 220.23, ALogP 0.83, HBA 3, HBD 4, PSA 99.34, QED 0.62
Compound (SMILES): COc1ccccc1C1=C(Nc2cccc(Cl)c2)C(=O)NC1=O
InChIKey: DQYDZCRLDYVZKY-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Inhibition of SLK (unknown origin) assessed as transfer of radiolabelled phosphate group from ATP by reaction biology method
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 328.76, ALogP 2.83, HBA 4, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): CSc1ccc(NC2=C(c3ccccc3Cl)C(=O)NC2=O)cc1
InChIKey: XMKRZXOTGFXMPH-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of wild-type human partial length CLK2 (D144 to R498 residues) expressed in bacterial expression system by Kinomescan method relative to control
Measurement: Kd = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 344.82, ALogP 3.54, HBA 4, HBD 2, PSA 58.2, QED 0.66
Compound (SMILES): Cc1nn2c(-c3ccccc3)cccc2c1CN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: JQBYEGVGELAAOI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro binding affinity at human cloned dopamine receptor D3 stably expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 416.96, ALogP 5.29, HBA 4, HBD 0, PSA 23.78, QED 0.45
Compound (SMILES): Cc1nn2c(-c3ccc(F)cc3)cccc2c1CN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: NSRMSZBPAQTJBS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro binding affinity at human cloned dopamine receptor D3 stably expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 434.95, ALogP 5.42, HBA 4, HBD 0, PSA 23.78, QED 0.43
Compound (SMILES): CS(=O)(=O)CCNc1nc(-c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)cs1
InChIKey: XQUZETKLGCMJIF-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB-2 overexpressing N87 (Gastric) tumor cell proliferation
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 477.97, ALogP 4.75, HBA 8, HBD 2, PSA 96.87, QED 0.4
Compound (SMILES): O=C1NC(=O)C(c2cccc(Cl)c2)=C1Nc1ccc(Cl)c(C(=O)O)c1
InChIKey: ONVZFCHLOZUXRP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibitory concentration was determined against human glycogen synthase kinase-3 alpha
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 377.18, ALogP 3.17, HBA 4, HBD 3, PSA 95.5, QED 0.71
Compound (SMILES): CS(=O)(=O)CCNc1nc(-c2ccc3ncnc(Nc4ccc(OCc5ccccc5)cc4)c3c2)cs1
InChIKey: LFJRDQBYPYZMLW-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB-2 overexpressing N87 (Gastric) tumor cell proliferation
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 531.66, ALogP 5.53, HBA 9, HBD 2, PSA 106.1, QED 0.24
Compound (SMILES): Fc1ccc(-c2cccc3c(CN4CCN(c5ccc(Cl)cc5)CC4)cnn23)cc1
InChIKey: LAZCWDPLJFPPDI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro binding affinity at human cloned dopamine receptor D3 stably expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 420.92, ALogP 5.12, HBA 4, HBD 0, PSA 23.78, QED 0.46
Compound (SMILES): NC(=O)C1CCS[C@@H]2C[C@]3(CCCN3C(=O)[C@@H]3CCCN3)C(=O)N12
InChIKey: WAMSRMUXQPANBA-UTEDSILMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibitor constant of compound for low affinity component of [3H]spiroperidol/N-propylnorapomorphine binding to Dopamine receptor D2 in presence of Gpp(NH)p
Measurement: Ki = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 352.46, ALogP -0.35, HBA 5, HBD 2, PSA 95.74, QED 0.71
Compound (SMILES): O=C1NC(=O)C(c2cccc(Cl)c2)=C1Nc1ccc(O)c(Cl)c1
InChIKey: YYGKSMKAYKZSBC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human wild type adenosine A1 receptor expressed in Expi293F cells assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 349.17, ALogP 3.18, HBA 4, HBD 3, PSA 78.43, QED 0.59
Compound (SMILES): C#Cc1cccc2c(CN3CCN(c4ccc(Cl)cc4)CC3)cnn12
InChIKey: NVYMBZSBOQRSFH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro binding affinity at human cloned dopamine receptor D3 stably expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 350.85, ALogP 3.29, HBA 4, HBD 0, PSA 23.78, QED 0.68
Compound (SMILES): COc1ccccc1C1=C(Nc2cc(Cl)c(O)c(Cl)c2)C(=O)NC1=O
InChIKey: PYBQDPOCAWUSJF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibitory concentration was determined against human glycogen synthase kinase-3 alpha
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 379.2, ALogP 3.19, HBA 5, HBD 3, PSA 87.66, QED 0.56
Compound (SMILES): O=C1NC(=O)C(c2ccccc2Cl)=C1Nc1cc(Cl)c(O)c(Cl)c1
InChIKey: LLELAEGDEATZFN-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 32609 nM (pChEMBL 4.489999771118164)
Descriptors: MW 383.62, ALogP 3.83, HBA 4, HBD 3, PSA 78.43, QED 0.56
Compound (SMILES): CS(=O)(=O)CCNc1nc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(C(F)(F)F)c5)cc4)c3c2)cs1
InChIKey: VTMJQSPPJIJGNW-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB-2 overexpressing N87 (Gastric) tumor cell proliferation
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 599.66, ALogP 6.55, HBA 9, HBD 2, PSA 106.1, QED 0.19
Compound (SMILES): OCc1ccc2c(CN3CCN(c4ccc(Cl)cc4)CC3)cnn2c1
InChIKey: SAPCLYRXCUDCRV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro binding affinity at human cloned dopamine receptor D3 stably expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 356.86, ALogP 2.8, HBA 5, HBD 1, PSA 44.01, QED 0.78
Compound (SMILES): Cc1cccn2ncc(CN3CCN(c4ccc(Cl)cc4)CC3)c12
InChIKey: FVQOIDZBAPLYGQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro binding affinity at human cloned dopamine receptor D3 stably expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 340.86, ALogP 3.62, HBA 4, HBD 0, PSA 23.78, QED 0.73
Compound (SMILES): OCc1cccn2ncc(CN3CCN(c4ccc(Cl)cc4)CC3)c12
InChIKey: AYTNWERJAAXIPL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro binding affinity at human cloned dopamine receptor D3 stably expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 356.86, ALogP 2.8, HBA 5, HBD 1, PSA 44.01, QED 0.78
Compound (SMILES): C[Si](C)(C)c1cccc2c(CN3CCN(c4ccc(Cl)cc4)CC3)cnn12
InChIKey: VLCYCTQMMKCUDI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro binding affinity at human cloned dopamine receptor D3 stably expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 399.01
Compound (SMILES): O=C(CCCCCN1CCN(c2noc3ccccc23)CC1)c1ccccc1O
InChIKey: BWXABDUNWUIBLQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity of compound was tested for Dopamine receptor D2L
Measurement: Ki = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 393.49, ALogP 4.1, HBA 6, HBD 1, PSA 69.81, QED 0.46
Compound (SMILES): Fc1ccc(-c2cc(-c3cccc(Cl)c3)[nH]c2-c2ccncc2)cc1
InChIKey: YOFQALFMYOUGSF-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Binding affinity towards glucagon receptor determined by reduction in binding of [125I]glucagon to the murine glucagon receptor (GGR) expressed on CHO cells in absence of Mg+2
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 348.81, ALogP 6.2, HBA 1, HBD 1, PSA 28.68, QED 0.47
Compound (SMILES): Clc1ccc(-c2ccc(-c3ccncc3)[nH]2)cc1
InChIKey: XPWZPRGVSSXETH-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Binding affinity towards glucagon receptor determined by reduction in binding of 125 I-glucagon to the murine glucagon receptor (mGLUR) expressed on CHO cells in presence of Mg+2
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 254.72, ALogP 4.4, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): Fc1ccc(-c2cc(-c3ccccc3)[nH]c2-c2ccncc2)cc1
InChIKey: GFHBMDLZPIDPHI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against p38-alpha kinase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 314.36, ALogP 5.55, HBA 1, HBD 1, PSA 28.68, QED 0.53
Compound (SMILES): Fc1ccc(-c2cc(C3CCCCC3)[nH]c2-c2ccncc2)cc1
InChIKey: KVOWJSITTRQRSW-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Binding affinity towards glucagon receptor determined by reduction in binding of [125I]glucagon to the murine glucagon receptor (GGR) expressed on CHO cells in absence of Mg+2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 320.41, ALogP 5.93, HBA 1, HBD 1, PSA 28.68, QED 0.64
Compound (SMILES): CCCOc1c(NC(=O)N(O)Cc2ccccc2)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)cc1OC
InChIKey: GODQIDMDYBTWQN-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro affinity for human PAF receptor on platelet membranes using [3H]PAF displacement.
Measurement: IC50 = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 566.65, ALogP 6.53, HBA 8, HBD 2, PSA 107.95, QED 0.19
Compound (SMILES): CCCOc1c(NC(=O)N(O)C(C)CC)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)cc1OC
InChIKey: APPWRAFBZLNNIZ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro affinity for human PAF receptor on platelet membranes using [3H]PAF displacement.
Measurement: IC50 = 1606 nM (pChEMBL 5.789999961853027)
Descriptors: MW 532.63, ALogP 6.12, HBA 8, HBD 2, PSA 107.95, QED 0.25
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
InChIKey: YXILDSPXTJTSFQ-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Binding affinity towards glucagon receptor determined by reduction in binding of 125 I-glucagon to the murine glucagon receptor (mGLUR) expressed on CHO cells in presence of Mg+2
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 326.78, ALogP 4.57, HBA 3, HBD 1, PSA 54.98, QED 0.71
Compound (SMILES): CCCOc1c(NC(=O)N(O)C(C)C)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)cc1OC
InChIKey: RQHFYLDVMMJFGB-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro affinity for human PAF receptor on platelet membranes using [3H]PAF displacement.
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 518.61, ALogP 5.73, HBA 8, HBD 2, PSA 107.95, QED 0.29
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1)c1ccc(Br)cc1
InChIKey: FUXIPODKBLQFAK-JOCHJYFZSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against Matrix metalloprotease-3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 542.41, ALogP 4.16, HBA 4, HBD 4, PSA 128.36, QED 0.27
Compound (SMILES): CCCOc1ccc(Cl)cc1-c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
InChIKey: LAVFRHVGDMNZAT-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Binding affinity towards glucagon receptor determined by reduction in binding of 125 I-glucagon to the murine glucagon receptor (mGLUR) expressed on CHO cells in presence of Mg+2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 423.34, ALogP 7.51, HBA 2, HBD 1, PSA 37.91, QED 0.35
Compound (SMILES): Clc1ccc(-c2cc(C3CCCCC3)c(-c3ccncc3)[nH]2)cc1
InChIKey: UUCRTNYYUCNASU-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Binding affinity towards glucagon receptor determined by reduction in binding of 125 I-glucagon to the murine glucagon receptor (mGLUR) expressed on CHO cells in presence of Mg+2
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 336.87, ALogP 6.44, HBA 1, HBD 1, PSA 28.68, QED 0.58
Compound (SMILES): CC(C)c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
InChIKey: WOTBMMLGQCLKIC-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Binding affinity towards glucagon receptor determined by reduction in binding of [125I]glucagon to the murine glucagon receptor (GGR) expressed on CHO cells in absence of Mg+2
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 296.8, ALogP 5.52, HBA 1, HBD 1, PSA 28.68, QED 0.68
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: JBYHBQIDTNHWJF-FQEVSTJZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against human gelatinase B (Matrix metalloprotease-9)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 381.45, ALogP 3.33, HBA 3, HBD 2, PSA 83.47, QED 0.66
Compound (SMILES): O=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
InChIKey: YWXYYJSYQOXTPL-SLPGGIOYSA-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 191.14, ALogP -1.28, HBA 6, HBD 1, PSA 91.06, QED 0.43
Compound (SMILES): Fc1ccc(-c2cc[nH]c2-c2ccncc2)cc1
InChIKey: RRGXAHXPWSPEEU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against p38-alpha kinase
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 238.26, ALogP 3.88, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): O=C1Nc2ccc(Cl)c3c2C1(CCCCN1CC=C(c2ccc(Cl)cc2)CC1)CCC3
InChIKey: SBTRHJHOLCAPFT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards 5-HT2C receptor by the displacement of [3H]mesulergine] in human recombinant receptors in mammalian cell
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 455.43, ALogP 6.48, HBA 2, HBD 1, PSA 32.34, QED 0.51
Compound (SMILES): CCCCN(O)C(=O)Nc1cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)cc(OC)c1OCCC
InChIKey: TWOSZZZGHRJMJC-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro affinity for human PAF receptor on platelet membranes using [3H]PAF displacement.
Measurement: IC50 = 1313 nM (pChEMBL 5.880000114440918)
Descriptors: MW 532.63, ALogP 6.13, HBA 8, HBD 2, PSA 107.95, QED 0.23
Compound (SMILES): CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: BKRGVLQUQGGVSM-KBXCAEBGSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition constant against [3H]-spiperone binding to human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 0.1413 nM (pChEMBL 9.850000381469727)
Descriptors: MW 338.46, ALogP 2.84, HBA 2, HBD 2, PSA 51.37, QED 0.9
Compound (SMILES): CCCN[C@@H]1Cc2cccc3nc(O)n(c23)C1
InChIKey: XTWUNLMHXDDOMD-SNVBAGLBSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]7-OH-DPAT from human D3 receptor transfected in HEK293 cells measured after 60 mins by liquid scintillation counter
Measurement: Ki = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 231.3, ALogP 1.67, HBA 4, HBD 2, PSA 50.08, QED 0.84
Compound (SMILES): Fc1ccc(-c2cc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: QSUCCHXYMZTHEG-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Binding affinity towards glucagon receptor determined by reduction in binding of 125 I-glucagon to the murine glucagon receptor (mGLUR) expressed on CHO cells in presence of Mg+2 at 1 uM
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 332.35, ALogP 5.69, HBA 1, HBD 1, PSA 28.68, QED 0.51
Compound (SMILES): COc1ccccc1C(=O)CCCCCN1CCN(c2noc3ccccc23)CC1
InChIKey: VRSNKCQWIMHWFX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity of compound was tested for Dopamine receptor D2L
Measurement: Ki = 78.1 nM (pChEMBL 7.110000133514404)
Descriptors: MW 407.51, ALogP 4.4, HBA 6, HBD 0, PSA 58.81, QED 0.39
Compound (SMILES): Fc1ccc(-c2cc(-c3ccc(Cl)cc3Cl)[nH]c2-c2ccncc2)cc1
InChIKey: SWIPDZUQVCOFTP-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Binding affinity towards glucagon receptor determined by reduction in binding of [125I]glucagon to the murine glucagon receptor (GGR) expressed on CHO cells in absence of Mg+2
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 383.25, ALogP 6.86, HBA 1, HBD 1, PSA 28.68, QED 0.41
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc(CCC3CCCCC3)c(c1)CN1CCN(CC1=O)Cc1cncn1C2
InChIKey: YIZSZHVXFHAUCR-UHFFFAOYSA-N
Target: DnaJ homolog subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P31689
Assay: Inhibition of HDJ2
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 509.65, ALogP 5.27, HBA 6, HBD 0, PSA 74.39, QED 0.48
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)/C=C/c2ccccc2)cc1
InChIKey: BQFZJSMJQJWSFL-DOJUMQAQSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of Coagulation factor Xa.
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 459.53, ALogP -0.35, HBA 6, HBD 6, PSA 174.47, QED 0.2
Compound (SMILES): Cc1ccc(-c2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)s2)cc1
InChIKey: ISNHZTGWQYYHNX-LJQANCHMSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against Matrix metalloprotease-3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 440.55, ALogP 4.18, HBA 4, HBD 3, PSA 99.26, QED 0.4
Compound (SMILES): CC(=O)N[C@H](C(=O)O)C(C)(C)SN=O
InChIKey: ZIIQCSMRQKCOCT-RXMQYKEDSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 220.25, ALogP 0.77, HBA 5, HBD 2, PSA 95.83, QED 0.53
Compound (SMILES): CC(C)COC(=O)OC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)NCC(=O)NCc1ccc(C(=N)N)cc1
InChIKey: ADJQHSQKTGJTKA-OAQYLSRUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of thrombin.
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 547.63, ALogP 1, HBA 8, HBD 5, PSA 189.77, QED 0.13
Compound (SMILES): O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(-c2nnn(-c3ccccc3)n2)cc1
InChIKey: NLABJQQLMHAJIL-JOCHJYFZSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against Matrix metalloprotease-3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 488.53, ALogP 2.78, HBA 7, HBD 3, PSA 142.86, QED 0.3
Compound (SMILES): CCOc1ccccc1-c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
InChIKey: MDNFXHVVRABLPD-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Binding affinity towards glucagon receptor determined by reduction in binding of [125I]glucagon to the murine glucagon receptor (GGR) expressed on CHO cells in absence of Mg+2
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 374.87, ALogP 6.46, HBA 2, HBD 1, PSA 37.91, QED 0.43
Compound (SMILES): COc1ccccc1-c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
InChIKey: SLQCVRWWFLMARF-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Binding affinity towards glucagon receptor determined by reduction in binding of [125I]glucagon to the murine glucagon receptor (GGR) expressed on CHO cells in absence of Mg+2
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 360.84, ALogP 6.07, HBA 2, HBD 1, PSA 37.91, QED 0.48
Compound (SMILES): CC(C)c1cc(S(=O)(=O)N[C@H](CO)C(=O)NCC(=O)NCc2ccc(C(=N)N)cc2)cc(C(C)C)c1C(C)C
InChIKey: JNTJHHROQJYCNZ-XMMPIXPASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of thrombin.
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 559.73, ALogP 2.41, HBA 6, HBD 6, PSA 174.47, QED 0.16
Compound (SMILES): Nc1nc2c(s1)CCN1CCCCC21
InChIKey: XBPQBUKYWUVAEY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Affinity to alpha-1 adrenergic receptor by the displacement of [3H]-prazosin from calf cerebral cortex membranes
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 209.32, ALogP 1.81, HBA 4, HBD 1, PSA 42.15, QED 0.71
Compound (SMILES): c1cnc2c(c1)CCN1CCCCC21
InChIKey: JWBLYAGFFUSJCB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Affinity to alpha-1 adrenergic receptor by the displacement of [3H]-prazosin from calf cerebral cortex membranes
Measurement: Ki = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 188.27, ALogP 2.16, HBA 2, HBD 0, PSA 16.13, QED 0.62
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)cc1
InChIKey: YLMQYIQDNAUTDZ-HSZRJFAPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human full length MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa(Dnp)-Ala-Arg-NH2 as substrate measured up to 120 mins by fluorescence assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 450.52, ALogP 3.82, HBA 4, HBD 3, PSA 108.49, QED 0.38
Compound (SMILES): CCCOc1ccccc1-c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
InChIKey: PYEFPJATKLHKMH-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Binding affinity towards glucagon receptor determined by reduction in binding of [125I]glucagon to the murine glucagon receptor (GGR) expressed on CHO cells in absence of Mg+2
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 388.9, ALogP 6.85, HBA 2, HBD 1, PSA 37.91, QED 0.39
Compound (SMILES): c1ccc2c3c([nH]c2c1)C1CCCCN1CC3
InChIKey: OURDZMSSMGUMKR-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Affinity to alpha-1 adrenergic receptor by the displacement of [3H]-prazosin from calf cerebral cortex membranes
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 226.32, ALogP 3.25, HBA 1, HBD 1, PSA 19.03, QED 0.73
Compound (SMILES): c1[nH]nc2c1CCN1CCCCC21
InChIKey: FIWQPBGSTABWLI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Affinity to alpha-1 adrenergic receptor by the displacement of [3H]-prazosin from calf cerebral cortex membranes
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 177.25, ALogP 1.49, HBA 2, HBD 1, PSA 31.92, QED 0.65
Compound (SMILES): Clc1ccc(-c2cc(-c3ccccc3Br)c(-c3ccncc3)[nH]2)cc1
InChIKey: OLORAIPIPRFIOH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against p38-alpha kinase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 409.71, ALogP 6.83, HBA 1, HBD 1, PSA 28.68, QED 0.39
Compound (SMILES): Clc1ccc(-c2cc(-c3ccc(Br)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: FVWMKILDWMMUDG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against p38-alpha kinase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 409.71, ALogP 6.83, HBA 1, HBD 1, PSA 28.68, QED 0.39
Compound (SMILES): Clc1ccc(-c2cc(-c3cccc(Br)c3)c(-c3ccncc3)[nH]2)cc1
InChIKey: DKZILDKFHNFIHZ-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Binding affinity towards glucagon receptor determined by reduction in binding of 125 I-glucagon to the murine glucagon receptor (mGLUR) expressed on CHO cells in absence of Mg
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 409.71, ALogP 6.83, HBA 1, HBD 1, PSA 28.68, QED 0.39
Compound (SMILES): Oc1ccc(C[C@H]2NCCc3cc(O)c(O)cc32)cc1O
InChIKey: ABXZOXDTHTTZJW-GFCCVEGCSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 5431 nM (pChEMBL 5.260000228881836)
Descriptors: MW 287.31, ALogP 1.94, HBA 5, HBD 5, PSA 92.95, QED 0.54
Compound (SMILES): N[C@H](CCC(=O)N[C@H](CSN=O)C(=O)NCC(=O)O)C(=O)O
InChIKey: HYHSBSXUHZOYLX-PHDIDXHHSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 336.33, ALogP -1.72, HBA 8, HBD 5, PSA 188.25, QED 0.22
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(Cl)cc3)[nH]c2-c2ccncc2)cc1
InChIKey: XKAYSSZHBAXOBU-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Binding affinity towards glucagon receptor determined by reduction in binding of [125I]glucagon to the murine glucagon receptor (GGR) expressed on CHO cells in absence of Mg+2
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 360.84, ALogP 6.07, HBA 2, HBD 1, PSA 37.91, QED 0.48
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)cc1
InChIKey: XNXCMXBYEINFES-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of thrombin.
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 396.47, ALogP 1.72, HBA 4, HBD 4, PSA 125.14, QED 0.36
Compound (SMILES): CSc1ccc(-n2nnc(-c3ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc3)n2)cc1
InChIKey: CTGTUEAFFDISNJ-QGZVFWFLSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against Matrix metalloprotease-3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 447.54, ALogP 2.44, HBA 8, HBD 2, PSA 127.07, QED 0.5
Compound (SMILES): CCCOc1c(NC(=O)N(O)CC)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)cc1OC
InChIKey: YLGWSTZEZPRBPW-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro affinity for human PAF receptor on platelet membranes using [3H]PAF displacement.
Measurement: IC50 = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 504.58, ALogP 5.35, HBA 8, HBD 2, PSA 107.95, QED 0.31
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)CC2CCCCC2)cc1
InChIKey: MXIQAZDBFHHAPP-QGZVFWFLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of thrombin.
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 453.57, ALogP -0.44, HBA 6, HBD 6, PSA 174.47, QED 0.2
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: LNMRMFNBFNYCEK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against p38-alpha kinase
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 328.39, ALogP 5.86, HBA 1, HBD 1, PSA 28.68, QED 0.5
Compound (SMILES): CN/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: AXJQVVLKUYCICH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55940 from mouse brain CB1R expressed in CHOK1 cell membranes
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 487.41, ALogP 4.76, HBA 3, HBD 1, PSA 74.13, QED 0.43
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: MIDRZAUOYQDRRT-QGZVFWFLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of thrombin.
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 447.52, ALogP -0.82, HBA 6, HBD 6, PSA 174.47, QED 0.19
Compound (SMILES): c1cc2c(s1)C1CCCCN1CC2
InChIKey: JDQPKNAZHYFPQE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Affinity to alpha-1 adrenergic receptor by the displacement of [3H]-prazosin from calf cerebral cortex membranes
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 193.31, ALogP 2.83, HBA 2, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): c1ccc2c3c(oc2c1)C1CCCCN1CC3
InChIKey: WVLAAGBGTBJXIQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Affinity to alpha-1 adrenergic receptor by the displacement of [3H]-prazosin from calf cerebral cortex membranes
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 227.31, ALogP 3.52, HBA 2, HBD 0, PSA 16.38, QED 0.68
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)c2ccc3ccccc3c2)cc1
InChIKey: YUKKHGMVJBZQLB-HXUWFJFHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of thrombin.
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 483.55, ALogP 0.2, HBA 6, HBD 6, PSA 174.47, QED 0.18
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H]2CCCN2C(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: BCXSNIMTARZGHJ-WOJBJXKFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of thrombin.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 487.58, ALogP 0.06, HBA 6, HBD 5, PSA 165.68, QED 0.23
Compound (SMILES): CCCOc1cc(Br)ccc1-c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
InChIKey: XDRUMTNYWFDQKD-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Binding affinity towards glucagon receptor determined by reduction in binding of 125 I-glucagon to the murine glucagon receptor (mGLUR) expressed on CHO cells in presence of Mg+2
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 467.79, ALogP 7.62, HBA 2, HBD 1, PSA 37.91, QED 0.32
Compound (SMILES): c1ccc2c3c(sc2c1)C1CCCCN1CC3
InChIKey: IIJWWDRFLXTECC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Affinity to alpha-1 adrenergic receptor by the displacement of [3H]-prazosin from calf cerebral cortex membranes
Measurement: Ki = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 243.38, ALogP 3.98, HBA 2, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)Cc1ccccc1)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: QJNHUFOFEMCMGR-KBXCAEBGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of thrombin.
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 461.54, ALogP -0.43, HBA 6, HBD 6, PSA 174.47, QED 0.2
Compound (SMILES): CSc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc2)cc1
InChIKey: JDHBSANRAFEDMI-QGZVFWFLSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against Matrix metalloprotease-3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 379.5, ALogP 3.46, HBA 4, HBD 2, PSA 83.47, QED 0.72
Compound (SMILES): Clc1ccc(-c2cc(-c3ccc(Cl)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: XUJSRSRKGLTVPA-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Binding affinity towards glucagon receptor determined by reduction in binding of [125I]glucagon to the murine glucagon receptor (GGR) expressed on CHO cells in absence of Mg+2
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 365.26, ALogP 6.72, HBA 1, HBD 1, PSA 28.68, QED 0.43
Compound (SMILES): Clc1ccc(-c2cc(-c3ccccc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: VNQSYWZBMNSLRL-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor
Measurement: IC50 = 210.38 nM (pChEMBL 6.679999828338623)
Descriptors: MW 330.82, ALogP 6.06, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): c1cnc2[nH]c3c(c2c1)CCN1CCCCC31
InChIKey: QCUFMOWEXODOQM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Affinity to alpha-1 adrenergic receptor by the displacement of [3H]-prazosin from calf cerebral cortex membranes
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 227.31, ALogP 2.65, HBA 2, HBD 1, PSA 31.92, QED 0.75
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)CCc2ccccc2)cc1
InChIKey: UIEFTXMHYNHGEZ-GOSISDBHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of thrombin.
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 461.54, ALogP -0.77, HBA 6, HBD 6, PSA 174.47, QED 0.18
Compound (SMILES): CC(C)COC(=O)OC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](C)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: BZRUPWYKAWYNCC-PGRDOPGGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of thrombin.
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 561.66, ALogP 1.39, HBA 8, HBD 5, PSA 189.77, QED 0.13
Compound (SMILES): CC(C)Oc1ccccc1-c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
InChIKey: MXSHQUWVYUZAOW-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Binding affinity towards glucagon receptor determined by reduction in binding of 125 I-glucagon to the murine glucagon receptor (mGLUR) expressed on CHO cells in presence of Mg+2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 388.9, ALogP 6.85, HBA 2, HBD 1, PSA 37.91, QED 0.41
Compound (SMILES): CCCCCCOc1ccccc1-c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
InChIKey: ODJAAXUMRRFNRJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against p38-alpha kinase
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 430.98, ALogP 8.02, HBA 2, HBD 1, PSA 37.91, QED 0.27
Compound (SMILES): C=CCOc1ccccc1-c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
InChIKey: MOFSVJOQRDKEAF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against p38-alpha kinase
Measurement: IC50 = 4740 nM (pChEMBL 5.320000171661377)
Descriptors: MW 386.88, ALogP 6.63, HBA 2, HBD 1, PSA 37.91, QED 0.38
Compound (SMILES): O=P([O-])([O-])C(CCCc1cccc(Oc2ccccc2)c1)S(=O)(=O)[O-].[K+].[K+].[K+]
InChIKey: DRADVLDMPYYQDB-UHFFFAOYSA-K
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus ATCC 27659 full length His-tagged dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in staphyloxanthin pigment formation after 72 hrs by spectrophotometric analysis
Measurement: IC50 = 83.4 nM (pChEMBL 7.079999923706055)
Descriptors: MW 386.36, ALogP 3.19, HBA 4, HBD 3, PSA 121.13, QED 0.47
Compound (SMILES): CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: LVACOVVOTCZAIW-ORYMTKCHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration against hMC4R using HEK293 cells was determined by measuring cAMP accumulation
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 770.9, ALogP -0.69, HBA 8, HBD 10, PSA 297.46, QED 0.03
Compound (SMILES): COc1cccc(-c2cc(-c3ccc(Cl)cc3)[nH]c2-c2ccncc2)c1
InChIKey: RFNVDMKXJPQRBI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against p38-alpha kinase
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 360.84, ALogP 6.07, HBA 2, HBD 1, PSA 37.91, QED 0.48
Compound (SMILES): CCCCOc1ccccc1-c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
InChIKey: QXYAZQFFNGRBDF-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Binding affinity towards glucagon receptor determined by reduction in binding of 125 I-glucagon to the murine glucagon receptor (mGLUR) expressed on CHO cells in presence of Mg+2
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 402.93, ALogP 7.24, HBA 2, HBD 1, PSA 37.91, QED 0.33
Compound (SMILES): CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1cccc(C(F)(F)F)c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: YMJROSIKZXDPLB-ORYMTKCHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration against hMC4R using HEK293 cells was determined by measuring cAMP accumulation
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 838.89, ALogP 0.33, HBA 8, HBD 10, PSA 297.46, QED 0.03
Compound (SMILES): CCc1cc2c(c(CC)n1)CCC(=O)N2Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: BFVNEYDCFJNLGN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 438.54, ALogP 4.53, HBA 5, HBD 1, PSA 87.66, QED 0.48
Compound (SMILES): COC(=O)OC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)NCC(=O)NCc1ccc(C(=N)N)cc1
InChIKey: FHSUBJCOLTZQHR-GOSISDBHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of thrombin.
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 505.55, ALogP -0.03, HBA 8, HBD 5, PSA 189.77, QED 0.15
Compound (SMILES): C=CCc1cccc(CC=C)c1OC(C)C1=NCCN1
InChIKey: YAYASQTZIRSRFB-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at human adrenoceptor aplha 2C expressed in CHO cells assessed as rate of extracellular acidification by cytosensor microphysiometric analysis
Measurement: EC50 = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 270.38, ALogP 2.91, HBA 3, HBD 1, PSA 33.62, QED 0.77
Compound (SMILES): CCc1ccccc1OC(C)C1=NCCN1
InChIKey: RUFDXBQFEDFKDE-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at human adrenoceptor aplha 2C expressed in CHO cells assessed as rate of extracellular acidification by cytosensor microphysiometric analysis
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 218.3, ALogP 2.02, HBA 3, HBD 1, PSA 33.62, QED 0.84
Compound (SMILES): O=C(O)c1cnc2cc(OCc3ccccc3)ccc2c1O
InChIKey: ABQKYBVDVAXVNO-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 295.29, ALogP 3.22, HBA 4, HBD 2, PSA 79.65, QED 0.77
Compound (SMILES): Cc1cccc(C)c1OC(C)C1=NCCN1
InChIKey: JWAAXMLRAVOKBQ-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Agonist activity at human adrenoceptor aplha 2B expressed in CHO cells assessed as rate of extracellular acidification by cytosensor microphysiometric analysis
Measurement: EC50 = 1479.11 nM (pChEMBL 5.829999923706055)
Descriptors: MW 218.3, ALogP 2.07, HBA 3, HBD 1, PSA 33.62, QED 0.84
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(F)(F)C(=O)C(CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1
InChIKey: YJEITIRWMUEULI-WNTFFZHHSA-N
Target: Pepsin A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DJD9
Assay: Inhibition of human pepsin at pH 2.0
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 796.92, ALogP 3.55, HBA 9, HBD 6, PSA 213.37, QED 0.09
Compound (SMILES): Cc1oc2ccccc2c1Cc1cc(I)c(OCC(=O)O)c(I)c1
InChIKey: OLIKCJUMYWSDIV-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Concentration required to inhibit 50% of binding of [125I]T3 to human Thyroid hormone receptor beta 1 in CHO-K1 cells
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 548.11, ALogP 5, HBA 3, HBD 1, PSA 59.67, QED 0.46
Compound (SMILES): CCc1cccc(CC)c1OC(C)C1=NCCN1
InChIKey: OXGCVSXSSWZTMU-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Agonist activity at human adrenoceptor aplha 2B expressed in CHO cells assessed as rate of extracellular acidification by cytosensor microphysiometric analysis
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 246.35, ALogP 2.58, HBA 3, HBD 1, PSA 33.62, QED 0.87
Compound (SMILES): Oc1cc(C23CC4CC(CC(C4)C2)C3)n[nH]1
InChIKey: CHJGAHNSRIUOMJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 218.3, ALogP 2.58, HBA 2, HBD 2, PSA 48.91, QED 0.76