lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1
InChIKey: VTPBQPROVPRKLB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by DELFIA assay
Measurement: IC50 = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 570.7, ALogP 3.93, HBA 9, HBD 2, PSA 109.67, QED 0.29
Compound (SMILES): CN(C)CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1
InChIKey: QFYNLFVPUYVLEM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR (1360-2549 amino acids) expressed in HEK293 cells
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 583.74, ALogP 3.85, HBA 9, HBD 2, PSA 103.68, QED 0.31
Compound (SMILES): CN1CCC(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cnn(C5CCN(Cc6ccccc6)CC5)c4n3)cc2)CC1
InChIKey: AAHPRKDUIDQODH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by DELFIA assay
Measurement: IC50 = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 609.78, ALogP 4.38, HBA 9, HBD 2, PSA 103.68, QED 0.32
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1
InChIKey: PLQOKDSGXCSTPR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by DELFIA assay
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 588.72, ALogP 5.81, HBA 8, HBD 2, PSA 100.44, QED 0.25
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1)Nc1cccnc1
InChIKey: NHQOSODHGLNYEK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by DELFIA assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 589.7, ALogP 5.21, HBA 9, HBD 2, PSA 113.33, QED 0.27
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1)Nc1ncc[nH]1
InChIKey: FTALCBNCXWPPIP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by DELFIA assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 578.68, ALogP 4.53, HBA 9, HBD 3, PSA 129.12, QED 0.26
Compound (SMILES): CC1(c2ccccc2)NC(=O)N(CCCN2CCN(c3ccccc3)CC2)C1=O
InChIKey: JMRKCZWWLQUFOJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A in rat brain cerebral cortex
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 392.5, ALogP 2.67, HBA 4, HBD 1, PSA 55.89, QED 0.77
Compound (SMILES): COc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H](N)Cc5ccc(Cl)c(Cl)c5)c4)cc3c2cc1OC
InChIKey: UUQADGWFQPYANC-KRWDZBQOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT
Measurement: IC50 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 550.45, ALogP 5.7, HBA 8, HBD 2, PSA 118.4, QED 0.24
Compound (SMILES): COc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H](N)Cc5ccncc5)c4)cc3c2cc1OC
InChIKey: YBRYILPNEOTARN-SFHVURJKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 482.54, ALogP 3.79, HBA 9, HBD 2, PSA 131.29, QED 0.32
Compound (SMILES): NC(Cc1ccc(O)n[n+]1[O-])C(=O)O
InChIKey: JIGIMLJTWNZFQN-UHFFFAOYSA-N
Target: Glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42263
Assay: Agonist activity at recombinant GluA3 receptor expressed in Xenopus oocytes
Measurement: EC50 = 41600 nM (pChEMBL 4.380000114440918)
Descriptors: MW 199.17, ALogP -1.62, HBA 5, HBD 3, PSA 123.38, QED 0.4
Compound (SMILES): CC(CNS(=O)(=O)C(C)C)C1CCC(c2ccc(C#N)cc2)CC1
InChIKey: AIALBPYHYGYYRB-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Activity at human recombinant GluA2 receptor flip isoform expressed in HEK293 cells assessed as effect on glutamate-induced calcium flux by Fluo-4/AM staining-based fluorescence assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 348.51, ALogP 3.8, HBA 3, HBD 1, PSA 69.96, QED 0.85
Compound (SMILES): NC(=O)COc1c(F)cc(SCCNS(=O)(=O)c2ccccc2)cc1F
InChIKey: GTACSIONMHMRPD-UHFFFAOYSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 402.44, ALogP 1.9, HBA 5, HBD 2, PSA 98.49, QED 0.49
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)OC(C)C)CC4)c3n2)cc1
InChIKey: LGSOBLATILGMLK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by DELFIA assay
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 522.61, ALogP 3.26, HBA 9, HBD 2, PSA 126.74, QED 0.52
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3n2)cc1
InChIKey: JJPCSTPDDPYYQW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by DELFIA assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 536.64, ALogP 3.65, HBA 9, HBD 2, PSA 126.74, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(CCCN2C(=O)NC(C)(c3ccccc3)C2=O)CC1
InChIKey: CRTGUTKIYDUJON-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A in rat brain cerebral cortex
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 422.53, ALogP 2.67, HBA 5, HBD 1, PSA 65.12, QED 0.7
Compound (SMILES): CC1(c2ccccc2)NC(=O)N(CCCN2CCN(c3cccc(Cl)c3)CC2)C1=O
InChIKey: KYCKSTNLWKOHQH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A in rat brain cerebral cortex
Measurement: Ki = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 426.95, ALogP 3.32, HBA 4, HBD 1, PSA 55.89, QED 0.72
Compound (SMILES): O=C1NC(c2ccccc2)(C2CC2)C(=O)N1CCCN1CCN(c2ccccc2)CC1
InChIKey: PWWUTCMTIBQNTN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A in rat brain cerebral cortex
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 418.54, ALogP 3.06, HBA 4, HBD 1, PSA 55.89, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(CCCN2C(=O)NC(c3ccccc3)(C3CC3)C2=O)CC1
InChIKey: RDTLVFVORPQDDQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A in rat brain cerebral cortex
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 448.57, ALogP 3.06, HBA 5, HBD 1, PSA 65.12, QED 0.63
Compound (SMILES): O=C(/C=C/c1ccc2ccccc2c1)c1ccccc1
InChIKey: PPOCACRLAHOHAW-ACCUITESSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 258.32, ALogP 4.74, HBA 1, HBD 0, PSA 17.07, QED 0.49
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCCCNCCCNCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccc(O)cc1O
InChIKey: FTNICLJXPYLDAH-GOTSBHOMSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Inhibition of rat GluA1 expressed in xenopus laevis oocytes assessed as inhibition of glutamate-evoked current at membrane potential of -60 mV by voltage-clamp electrophysiology
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 636.8, ALogP -2.05, HBA 10, HBD 12, PSA 282.83, QED 0.03
Compound (SMILES): NCCCNCCCCNCCCNC(=O)CCc1ccccc1
InChIKey: GLVZEIGFWZGDFV-UHFFFAOYSA-N
Target: Glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19492
Assay: Inhibition of rat recombinant GluA3 receptor expressed in Xenopus oocytes assessed as inhibition of 300 uM kainate-induced current
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 334.51, ALogP 1.43, HBA 4, HBD 4, PSA 79.18, QED 0.37
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(CN)cc21
InChIKey: SAJJWJQNKYDEPD-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of AKT3
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 341.38, ALogP 0.66, HBA 9, HBD 3, PSA 141.9, QED 0.59
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(CCN)cc21
InChIKey: GXNBGLREIKBKRC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta phosphorylation in human BT474 cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 355.4, ALogP 0.71, HBA 9, HBD 3, PSA 141.9, QED 0.58
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(CCCN)cc21
InChIKey: RSPNZJWTRZTYCY-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 369.43, ALogP 1.1, HBA 9, HBD 3, PSA 141.9, QED 0.57
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(CNC)cc21
InChIKey: AXILYJJKIDQSFE-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 355.4, ALogP 0.93, HBA 9, HBD 3, PSA 127.91, QED 0.59
Compound (SMILES): Cn1nc(-c2ccc(Cl)c(Cl)c2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: WXPVEFQJXLQDFO-UHFFFAOYSA-N
Target: Dihydrolipoyllysine-residue acetyltransferase component of pyruvate dehydrogenase complex (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WIS7
Assay: Inhibition Assay: Mtb PDH (Lpd+DlaT+AceE) is provided by Dr. Bryk Ruslana. The assay was performed in a manner similar to that described in Bryk et al., Biochemistry (2010) 49:1616-1627 and modified for an online robotics screening system.A solution containing PDH (Lpd=15 μM; DlaT=30 μM; AceE=15 μM) was diluted 2-fold in 100 mM of potassium phosphate buffer (pH 7.0) for the assay. Another reaction solution containing 50 mM potassium phosphate buffer (pH 7.0), 200 μM TPP, 2 mM Pyruvate, 200 μM CoA, 1 mM MgCl2, 1 mM NAD+ was prepared. 5 μL/well of PDH solution was dispensed into 1536-well black plates. Next, 50 nL of each test compound (1 mM dissolved in DMSO) was added into each well. After 30 minutes of incubation, 5 μL/well of reaction solution was added. At the 30th minutes of the reaction, the florescence signal (excitation 360 nm and emission 460 nm) was obtained by Viewlux reader (PerkinElmer).
Measurement: IC50 < 40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 338.15, ALogP 1.35, HBA 7, HBD 0, PSA 82.67, QED 0.67
Compound (SMILES): CC(C)OC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)NCCF)cc4)nc32)CC1
InChIKey: WQJYOLLPRXNMCU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by DELFIA assay
Measurement: IC50 = 1207 nM (pChEMBL 5.920000076293945)
Descriptors: MW 554.63, ALogP 3.6, HBA 9, HBD 2, PSA 126.74, QED 0.45
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)NCCF)cc4)nc32)CC1
InChIKey: SIZCWNYHKIDIFT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by DELFIA assay
Measurement: IC50 = 786 nM (pChEMBL 6.110000133514404)
Descriptors: MW 568.65, ALogP 3.99, HBA 9, HBD 2, PSA 126.74, QED 0.46
Compound (SMILES): CC(C)OC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)NC5CC5)cc4)nc32)CC1
InChIKey: OTEZFXTVGGVQLS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by DELFIA assay
Measurement: IC50 = 1782 nM (pChEMBL 5.75)
Descriptors: MW 548.65, ALogP 3.8, HBA 9, HBD 2, PSA 126.74, QED 0.48
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)NC5CC5)cc4)nc32)CC1
InChIKey: OLGUTDPLQANPCD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by DELFIA assay
Measurement: IC50 = 898 nM (pChEMBL 6.050000190734863)
Descriptors: MW 562.68, ALogP 4.19, HBA 9, HBD 2, PSA 126.74, QED 0.47
Compound (SMILES): COC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccccc5)cc4)nc32)CC1
InChIKey: FIUDAJSOKHKCEH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by DELFIA assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 556.63, ALogP 4.38, HBA 9, HBD 2, PSA 126.74, QED 0.37
Compound (SMILES): COC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccc(CCO)cc5)cc4)nc32)CC1
InChIKey: JYJRBELNIAMUFK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by DELFIA assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 600.68, ALogP 3.91, HBA 10, HBD 3, PSA 146.97, QED 0.29
Compound (SMILES): COC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccc(CCN6CCCC6)cc5)cc4)nc32)CC1
InChIKey: WGJCAXDRPIQKGH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by DELFIA assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 653.79, ALogP 5.02, HBA 10, HBD 2, PSA 129.98, QED 0.27
Compound (SMILES): COC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccc(CCN6CCN(C)CC6)cc5)cc4)nc32)CC1
InChIKey: YYIGVVUQYWUSKX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by DELFIA assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 682.83, ALogP 4.17, HBA 11, HBD 2, PSA 133.22, QED 0.28
Compound (SMILES): COC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccc(CCN6CCOCC6)cc5)cc4)nc32)CC1
InChIKey: BZXCVHXYXYFXQP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by DELFIA assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 669.79, ALogP 4.25, HBA 11, HBD 2, PSA 139.21, QED 0.28
Compound (SMILES): O=C1NC(c2ccccc2)(C2CC2)C(=O)N1CCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: LYCDBPBFEXVJIO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A in rat brain cerebral cortex
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 452.99, ALogP 3.71, HBA 4, HBD 1, PSA 55.89, QED 0.65
Compound (SMILES): O=C1NC2(CCc3ccccc32)C(=O)N1CCCN1CCN(c2ccccc2)CC1
InChIKey: UMLQEUFOJFONRU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8OH-DPAT from 5HT1A in rat brain cerebral cortex
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 404.51, ALogP 2.59, HBA 4, HBD 1, PSA 55.89, QED 0.78
Compound (SMILES): COc1ccccc1N1CCN(CCCN2C(=O)NC3(CCc4ccccc43)C2=O)CC1
InChIKey: SBKHEDZZMPNVER-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8OH-DPAT from 5HT1A in rat brain cerebral cortex
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 434.54, ALogP 2.6, HBA 5, HBD 1, PSA 65.12, QED 0.71
Compound (SMILES): O=C1NC2(CCc3ccccc32)C(=O)N1CCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: IARDVIOHDKSEPI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8OH-DPAT from 5HT1A in rat brain cerebral cortex
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 438.96, ALogP 3.25, HBA 4, HBD 1, PSA 55.89, QED 0.73
Compound (SMILES): O=C(/C=C/c1ccc2ccccc2c1)c1ccc2ccccc2c1
InChIKey: KVHPQSLLACRXKD-GXDHUFHOSA-N
Target: Tyrosine-protein phosphatase YopH (SINGLE PROTEIN), Yersinia enterocolitica
UniProt: P15273
Assay: Competitive inhibition of Yersinia enterocolitica recombinant YopH using pNPP as substrate after 10 mins by Line-weaver Burk plot analysis
Measurement: Ki = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 308.38, ALogP 5.89, HBA 1, HBD 0, PSA 17.07, QED 0.34
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(CN(C)C)cc21
InChIKey: GFWBYAUCYFKBRF-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 369.43, ALogP 1.27, HBA 9, HBD 2, PSA 119.12, QED 0.66
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(CN3CCCC3)cc21
InChIKey: JHBURLBWOXZZGX-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 395.47, ALogP 1.8, HBA 9, HBD 2, PSA 119.12, QED 0.64
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OCCN)cc21
InChIKey: UZANYRRVDZSQGV-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 371.4, ALogP 0.54, HBA 10, HBD 3, PSA 151.13, QED 0.55
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OCCCN)cc21
InChIKey: AZQPVODZWGLBAX-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 385.43, ALogP 0.93, HBA 10, HBD 3, PSA 151.13, QED 0.42
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OCCCCN)cc21
InChIKey: DBOKUWKNQBTKJU-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 399.46, ALogP 1.32, HBA 10, HBD 3, PSA 151.13, QED 0.39
Compound (SMILES): Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1
InChIKey: WQGKKKXVLJUOHD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by DELFIA assay
Measurement: IC50 = 1368 nM (pChEMBL 5.860000133514404)
Descriptors: MW 469.59, ALogP 3.75, HBA 8, HBD 1, PSA 85.33, QED 0.45
Compound (SMILES): COC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(N)cc4)nc32)CC1
InChIKey: OFIHBQUKIUHAHV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR (1360-2549 amino acids) expressed in HEK293 cells
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 437.5, ALogP 2.32, HBA 9, HBD 1, PSA 111.63, QED 0.62
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(N)cc4)nc32)CC1
InChIKey: OHKRUKRKVNWNNT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 479.59, ALogP 3.48, HBA 9, HBD 1, PSA 111.63, QED 0.57
Compound (SMILES): O=S(=O)(O)CCS
InChIKey: ZNEWHQLOPFWXOF-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 142.2, ALogP -0.2, HBA 3, HBD 2, PSA 54.37, QED 0.41
Compound (SMILES): O=C1NC2(CCCc3ccccc32)C(=O)N1CCCN1CCN(c2ccccc2)CC1
InChIKey: XATUHDUVAWBHDD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A in rat brain cerebral cortex
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 418.54, ALogP 2.98, HBA 4, HBD 1, PSA 55.89, QED 0.76
Compound (SMILES): COc1ccccc1N1CCN(CCCN2C(=O)NC3(CCCc4ccccc43)C2=O)CC1
InChIKey: OUXGCTLOLJELQS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8OH-DPAT from 5HT1A in rat brain cerebral cortex
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 448.57, ALogP 2.99, HBA 5, HBD 1, PSA 65.12, QED 0.69
Compound (SMILES): O=C1NC2(CCCc3ccccc32)C(=O)N1CCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: NKVHCNUWDQBXDY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8OH-DPAT from 5HT1A in rat brain cerebral cortex
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 452.99, ALogP 3.64, HBA 4, HBD 1, PSA 55.89, QED 0.7
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OCCNC)cc21
InChIKey: RYFDZZFKNCPTJF-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 385.43, ALogP 0.8, HBA 10, HBD 3, PSA 137.14, QED 0.42
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OC[C@@H](C)N)cc21
InChIKey: CGJRAACGTIIYDY-SNVBAGLBSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 385.43, ALogP 0.93, HBA 10, HBD 3, PSA 151.13, QED 0.54
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OC[C@H](C)N)cc21
InChIKey: CGJRAACGTIIYDY-JTQLQIEISA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 385.43, ALogP 0.93, HBA 10, HBD 3, PSA 151.13, QED 0.54
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OC[C@H](N)c3ccccc3)cc21
InChIKey: NPRGDRYIMFLLIG-HNNXBMFYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 447.5, ALogP 2.28, HBA 10, HBD 3, PSA 151.13, QED 0.38
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OC[C@@H](N)c3ccccc3)cc21
InChIKey: NPRGDRYIMFLLIG-OAHLLOKOSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 447.5, ALogP 2.28, HBA 10, HBD 3, PSA 151.13, QED 0.38
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OC[C@H](N)Cc3ccccc3)cc21
InChIKey: YFXZFROOGCONFB-MRXNPFEDSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 461.53, ALogP 2.15, HBA 10, HBD 3, PSA 151.13, QED 0.35
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OC[C@@H](N)Cc3ccccc3)cc21
InChIKey: YFXZFROOGCONFB-INIZCTEOSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 461.53, ALogP 2.15, HBA 10, HBD 3, PSA 151.13, QED 0.35
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(O[C@@H](CN)c3ccccc3)cc21
InChIKey: VLGIYSJSJHPDHN-KRWDZBQOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 447.5, ALogP 2.28, HBA 10, HBD 3, PSA 151.13, QED 0.38
Compound (SMILES): Cn1nc(-c2ccc(C(F)(F)F)cc2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: XRVMPTWWKLKLPB-UHFFFAOYSA-N
Target: Dihydrolipoyl dehydrogenase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WHH9
Assay: Inhibition Assay: The assay was performed in a manner similar to that described in Bryk et al., Biochemistry (2010) 49:1616-1627 and modified for an online robotics screening system.A solution containing Lpd (100 nM) and 100 mM sodium phosphate buffer (pH 7.0) was prepared. Another solution containing the substrate lipoamide (2 mM), 100 mM sodium phosphate buffer (pH 7.0), EDTA (4 mM), and NADH (200 uM) was also prepared. The detection reagent, DTNB was dissolved in DMSO and diluted to a concentration of 375 uM with a 100 mM sodium phosphate buffer (pH 7.0).4 uL/well of Lpd solution was dispensed into 1536-well clear bottom plates. Next, 50 nL of each test compounds (1 mM dissolved in DMSO) was added into each well. After one hour of incubation, 4 uL/well of lipoamide (LPA) solution was added, so that in each well, the concentrations of Lpd, LPA, and the test compound were 50 nM, 1 mM, and 6.25 uM, respectively.
Measurement: IC50 < 40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 337.26, ALogP 1.06, HBA 7, HBD 0, PSA 82.67, QED 0.66
Compound (SMILES): CN1CCc2[nH]c3ccc(S(=O)(=O)Nc4cccc(F)c4)cc3c2C1.Cl
InChIKey: LEEDRVGVQYVFHX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor by radioligand displacement assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 359.43, ALogP 3.1, HBA 3, HBD 2, PSA 65.2, QED 0.76
Compound (SMILES): COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OC)c1OC
InChIKey: NILAHWJMFWKLKH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 306.27, ALogP 0.46, HBA 6, HBD 2, PSA 102.96, QED 0.62
Compound (SMILES): CC(C)c1cc2c3c(c1O)OC(=O)[C@@]31CCCC(C)(C)[C@@H]1CC2
InChIKey: HEHCCMUMPYGALS-VBKZILBWSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged GGPPS expressed in Escherichia coli BL21 (DE3) using FPP and [14C] IPP as substrate preincubated for 15 mins with FPP followed by [14C] IPP addition and further incubated for 20 mins by scintillation counting method
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 314.43, ALogP 4.44, HBA 3, HBD 1, PSA 46.53, QED 0.62
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1cc(C2CC(=O)c3c(O)cc(O)cc3O2)c(O)cc1O
InChIKey: GJFHZVPRFLHEBR-VIZOYTHASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 424.49, ALogP 5.45, HBA 6, HBD 4, PSA 107.22, QED 0.46
Compound (SMILES): COc1cc(O)c([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1C/C=C(\C)CCC=C(C)C
InChIKey: CZVSHXUUSIQWSO-CECMFTGFSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64578
Assay: Inhibition of SERCA1 in rat INS-1E cells assessed as reduction in cell viability incubated for 24 hrs by MTT assay
Measurement: IC50 = 64820 nM (pChEMBL 4.190000057220459)
Descriptors: MW 438.52, ALogP 5.75, HBA 6, HBD 3, PSA 96.22, QED 0.48
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccccc2O)c2ncn(C(C)C)c2n1
InChIKey: NDUVSANREQEDRE-CQSZACIVSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/P35 (unknown origin) using histone H1 as substrate
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 370.46, ALogP 2.91, HBA 8, HBD 4, PSA 108.12, QED 0.48
Compound (SMILES): CC(C)=CCC[C@](C)(O)[C@@H]1CC=C(C)CC1
InChIKey: RGZSQWQPBWRIAQ-CABCVRRESA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced currents at -70 mV holding potential by electrophysiology
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 222.37, ALogP 4.23, HBA 1, HBD 1, PSA 20.23, QED 0.71
Compound (SMILES): CCn1cc2c(nc(N)n3nc(-c4ccc(Cl)cc4)nc23)n1
InChIKey: OLNGYGWNTPUKSR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 68.7 nM (pChEMBL 7.159999847412109)
Descriptors: MW 313.75, ALogP 2.4, HBA 7, HBD 1, PSA 86.92, QED 0.61
Compound (SMILES): Cn1cc2c(nc(N)n3nc(-c4ccccc4)nc23)n1
InChIKey: QTXRPASVXQWVIQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 265.28, ALogP 1.26, HBA 7, HBD 1, PSA 86.92, QED 0.56
Compound (SMILES): Cn1cc2c(nc(N)n3nc(-c4ccc(F)cc4)nc23)n1
InChIKey: HNASIMBMXSXIHF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 31.4 nM (pChEMBL 7.5)
Descriptors: MW 283.27, ALogP 1.4, HBA 7, HBD 1, PSA 86.92, QED 0.57
Compound (SMILES): Cn1cc2c(nc(N)n3nc(-c4ccc(Cl)cc4)nc23)n1
InChIKey: PITCNLCEBRHIAU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 72.4 nM (pChEMBL 7.139999866485596)
Descriptors: MW 299.73, ALogP 1.91, HBA 7, HBD 1, PSA 86.92, QED 0.58
Compound (SMILES): Cn1cc2c(nc(N)n3nc(-c4ccc(Br)cc4)nc23)n1
InChIKey: MMSBEDKQYXATNO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 38.6 nM (pChEMBL 7.409999847412109)
Descriptors: MW 344.18, ALogP 2.02, HBA 7, HBD 1, PSA 86.92, QED 0.57
Compound (SMILES): COc1ccc(-c2nc3c4cn(C)nc4nc(N)n3n2)cc1
InChIKey: CZTHOMSSFZEDSJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 295.31, ALogP 1.27, HBA 8, HBD 1, PSA 96.15, QED 0.6
Compound (SMILES): C[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1cccc(F)c1
InChIKey: LMQNBSXCIOOYRS-XYLBCIRHSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human recombinant MC1 receptor expressed in HEK293 cells assessed as cAMP accumulation by enzyme fragment complementation assay
Measurement: EC50 > 6470 nM (pChEMBL 5.189000129699707)
Descriptors: MW 488.59, ALogP 4.92, HBA 3, HBD 1, PSA 43.78, QED 0.67
Compound (SMILES): C[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1c(F)cccc1F
InChIKey: UJXZIZJAELMUHW-RIVGWTAASA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at human recombinant MC5 receptor expressed in HEK293 cells assessed as cAMP accumulation by beta lactamase reporter gene assay
Measurement: EC50 > 5810 nM (pChEMBL 5.236000061035156)
Descriptors: MW 506.58, ALogP 5.06, HBA 3, HBD 1, PSA 43.78, QED 0.59
Compound (SMILES): C[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccc(F)cc1F
InChIKey: KUBVRBHREBOZQR-JNXJTYLLSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human recombinant MC1 receptor expressed in HEK293 cells assessed as cAMP accumulation by enzyme fragment complementation assay
Measurement: EC50 = 6570 nM (pChEMBL 5.179999828338623)
Descriptors: MW 506.58, ALogP 5.06, HBA 3, HBD 1, PSA 43.78, QED 0.59
Compound (SMILES): C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OCCc2ccc(-c3ccccc3)cc2)c(C(F)(F)F)c1
InChIKey: YRLWOUXQTIDPEK-DEOSSOPVSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P4 receptor expressed in HEK293T cells after 60 mins by scintillation counting
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 538.46, ALogP 4.76, HBA 5, HBD 4, PSA 131.11, QED 0.27
Compound (SMILES): C[C@](N)(COP(=O)(O)O)c1nc(-c2ccc(OCCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)c[nH]1
InChIKey: RMDMQWBLROBEJO-SANMLTNESA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P4 receptor expressed in HEK293T cells after 60 mins by scintillation counting
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 561.5, ALogP 5.67, HBA 5, HBD 4, PSA 130.69, QED 0.18
Compound (SMILES): Cn1cc2c(nc(N)n3nc(-c4ccc([N+](=O)[O-])cc4)nc23)n1
InChIKey: SAAANUYWBMKBFR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human cloned adenosine A2b receptor expressed in CHO cells assessed as inhibition of NECA-stimulated cAMP accumulation
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 310.28, ALogP 1.17, HBA 9, HBD 1, PSA 130.06, QED 0.43
Compound (SMILES): CCn1ncc2c1nc(N)n1nc(-c3ccc(Cl)cc3)nc21
InChIKey: WXXKMZHGBWNPMA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 565 nM (pChEMBL 6.25)
Descriptors: MW 313.75, ALogP 2.4, HBA 7, HBD 1, PSA 86.92, QED 0.61
Compound (SMILES): Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccccc3)nn12
InChIKey: PTHJOKZGPLNYAC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 76.7 nM (pChEMBL 7.119999885559082)
Descriptors: MW 355.41, ALogP 2.97, HBA 7, HBD 1, PSA 86.92, QED 0.54
Compound (SMILES): Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccc(F)cc3)nn12
InChIKey: GMRHTQCCQOJVEP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 50.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 373.4, ALogP 3.11, HBA 7, HBD 1, PSA 86.92, QED 0.52
Compound (SMILES): C[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccccn1
InChIKey: BZFJGKHIEZMTSV-TZDUGODVSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at human recombinant MC5 receptor expressed in HEK293 cells assessed as cAMP accumulation by beta lactamase reporter gene assay
Measurement: EC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 471.59, ALogP 4.18, HBA 4, HBD 1, PSA 56.67, QED 0.73
Compound (SMILES): CCC[C@@]1(O)[C@H](C)CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@@H]1C
InChIKey: BQZXWVJPEGSSMW-TVLLSFCTSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human recombinant MC3 receptor expressed in CHO cells assessed as cAMP accumulation by enzyme fragment complementation assay
Measurement: EC50 > 24700 nM (pChEMBL 4.60699987411499)
Descriptors: MW 436.59, ALogP 4.42, HBA 3, HBD 1, PSA 43.78, QED 0.76
Compound (SMILES): C[C@](N)(COP(=O)(O)O)c1nc(-c2ccc(OCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)c[nH]1
InChIKey: LXNKUNKMYYJPKD-VWLOTQADSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P4 receptor expressed in HEK293T cells after 60 mins by scintillation counting
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 547.47, ALogP 5.62, HBA 5, HBD 4, PSA 130.69, QED 0.2
Compound (SMILES): Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccc(Cl)cc3)nn12
InChIKey: PDDCXLRXZGFYCT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 79.7 nM (pChEMBL 7.099999904632568)
Descriptors: MW 389.85, ALogP 3.62, HBA 7, HBD 1, PSA 86.92, QED 0.51
Compound (SMILES): Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccc(Br)cc3)nn12
InChIKey: QKVZOWPLOFOSQQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 434.3, ALogP 3.73, HBA 7, HBD 1, PSA 86.92, QED 0.47
Compound (SMILES): COc1ccc(-c2nc3c4cn(CCc5ccccc5)nc4nc(N)n3n2)cc1
InChIKey: RWUVXOBBTQTDLL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 385.43, ALogP 2.97, HBA 8, HBD 1, PSA 96.15, QED 0.5
Compound (SMILES): Cn1cc2c(nc(NC(=O)c3ccccc3)n3nc(-c4ccccc4)nc23)n1
InChIKey: UDLCSCAETZRITG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 369.39, ALogP 2.93, HBA 7, HBD 1, PSA 90, QED 0.53
Compound (SMILES): Cn1cc2c(nc(NC(=O)c3ccccc3)n3nc(-c4ccc(Cl)cc4)nc23)n1
InChIKey: RJRNIYNYPSVEPA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 2.82 nM (pChEMBL 8.550000190734863)
Descriptors: MW 403.83, ALogP 3.58, HBA 7, HBD 1, PSA 90, QED 0.5
Compound (SMILES): C[C@@H]1CN(C(=O)[C@@H]2CN(C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccc(F)cc1
InChIKey: MCQOPISOSREHDL-GIEZCARCSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human recombinant MC1 receptor expressed in HEK293 cells assessed as cAMP accumulation by enzyme fragment complementation assay
Measurement: EC50 > 6150 nM (pChEMBL 5.210999965667725)
Descriptors: MW 446.51, ALogP 3.75, HBA 3, HBD 1, PSA 43.78, QED 0.78
Compound (SMILES): Cn1cc2c(nc(NC(=O)c3ccccc3)n3nc(-c4ccc(Br)cc4)nc23)n1
InChIKey: HHGORBANVQEXRY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 5.24 nM (pChEMBL 8.279999732971191)
Descriptors: MW 448.28, ALogP 3.69, HBA 7, HBD 1, PSA 90, QED 0.45
Compound (SMILES): COc1ccc(-c2nc3c4cn(C)nc4nc(NC(=O)c4ccccc4)n3n2)cc1
InChIKey: NBXZRVOKYGLZDS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 399.41, ALogP 2.94, HBA 8, HBD 1, PSA 99.23, QED 0.5
Compound (SMILES): Cn1cc2c(nc(NC(=O)c3ccccc3)n3nc(-c4ccc([N+](=O)[O-])cc4)nc23)n1
InChIKey: XVNWEFTXOFISQF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 56.4 nM (pChEMBL 7.25)
Descriptors: MW 414.39, ALogP 2.84, HBA 9, HBD 1, PSA 133.14, QED 0.35
Compound (SMILES): COc1ccc(-c2nc3c4cn(C)nc4nc(N(C(=O)c4ccccc4)C(=O)c4ccccc4)n3n2)cc1
InChIKey: BHIAMMOJJASTFP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 6.88 nM (pChEMBL 8.15999984741211)
Descriptors: MW 503.52, ALogP 4.17, HBA 9, HBD 0, PSA 107.51, QED 0.32
Compound (SMILES): CCN1C[C@@H](C(=O)N2C[C@@H](C)[C@](O)(c3cccc(F)c3)[C@@H](C)C2)[C@H](c2ccc(F)cc2F)C1
InChIKey: KYVLHNVULSKMIS-PAUUBVRYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human recombinant MC1 receptor expressed in HEK293 cells assessed as cAMP accumulation by enzyme fragment complementation assay
Measurement: EC50 > 8250 nM (pChEMBL 5.084000110626221)
Descriptors: MW 460.54, ALogP 4.14, HBA 3, HBD 1, PSA 43.78, QED 0.75
Compound (SMILES): Cn1cc2c(nc(N(C(=O)c3ccccc3)C(=O)c3ccccc3)n3nc(-c4ccc(Cl)cc4)nc23)n1
InChIKey: JOZDSZQTJWNAIG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 6.94 nM (pChEMBL 8.15999984741211)
Descriptors: MW 507.94, ALogP 4.82, HBA 8, HBD 0, PSA 98.28, QED 0.32
Compound (SMILES): O=C(Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccccc3)nn12)c1ccccc1
InChIKey: VSWCOBIDKGRDKM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 459.51, ALogP 4.64, HBA 7, HBD 1, PSA 90, QED 0.39
Compound (SMILES): O=C(Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccc(Br)cc3)nn12)c1ccccc1
InChIKey: PCEGTWAEMUHEIY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 538.41, ALogP 5.4, HBA 7, HBD 1, PSA 90, QED 0.31
Compound (SMILES): Cn1cc2c(nc(NC(=O)Cc3ccccc3)n3nc(-c4ccccc4)nc23)n1
InChIKey: MTMOVZKSTQOGHY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.108 nM (pChEMBL 9.970000267028809)
Descriptors: MW 383.42, ALogP 2.86, HBA 7, HBD 1, PSA 90, QED 0.52
Compound (SMILES): CC(C)N1C[C@@H](C(=O)N2C[C@@H](C)[C@](O)(c3ccccc3)[C@@H](C)C2)[C@H](c2ccc(F)cc2F)C1
InChIKey: HSGLTPLGLIYMNU-OLJFDCSVSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at human recombinant MC5 receptor expressed in HEK293 cells assessed as cAMP accumulation by beta lactamase reporter gene assay
Measurement: EC50 = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 456.58, ALogP 4.39, HBA 3, HBD 1, PSA 43.78, QED 0.74
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(C4CCCN4)cc3)nc12
InChIKey: WBSPNPVOFBRUKC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 by top count scintillation counting
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 306.37, ALogP 2.75, HBA 3, HBD 3, PSA 83.8, QED 0.7
Compound (SMILES): CN1CCCC1c1ccc(-c2nc3c(C(N)=O)cccc3[nH]2)cc1
InChIKey: FOGFSNYHDLKAID-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 by top count scintillation counting
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 320.4, ALogP 3.1, HBA 3, HBD 2, PSA 75.01, QED 0.78
Compound (SMILES): Cn1cc2c(nc(NC(=O)Cc3ccccc3)n3nc(-c4ccc(F)cc4)nc23)n1
InChIKey: VZVVPDLBYXFYCO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.201 nM (pChEMBL 9.699999809265137)
Descriptors: MW 401.41, ALogP 3, HBA 7, HBD 1, PSA 90, QED 0.5
Compound (SMILES): Cn1cc2c(nc(NC(=O)Cc3ccccc3)n3nc(-c4ccc(Cl)cc4)nc23)n1
InChIKey: SOLAKJOEVYUONT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.248 nM (pChEMBL 9.609999656677246)
Descriptors: MW 417.86, ALogP 3.51, HBA 7, HBD 1, PSA 90, QED 0.48
Compound (SMILES): Cn1cc2c(nc(NC(=O)Cc3ccccc3)n3nc(-c4ccc(Br)cc4)nc23)n1
InChIKey: VRVDXRJXVUQQEP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.345 nM (pChEMBL 9.460000038146973)
Descriptors: MW 462.31, ALogP 3.62, HBA 7, HBD 1, PSA 90, QED 0.44
Compound (SMILES): COc1ccc(-c2nc3c4cn(C)nc4nc(NC(=O)Cc4ccccc4)n3n2)cc1
InChIKey: HUOOJHJWYIJSMB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.241 nM (pChEMBL 9.619999885559082)
Descriptors: MW 413.44, ALogP 2.87, HBA 8, HBD 1, PSA 99.23, QED 0.48
Compound (SMILES): CN1CCC(c2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)C1
InChIKey: OSCYHTCDAZYCLV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 by top count scintillation counting
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 320.4, ALogP 2.75, HBA 3, HBD 2, PSA 75.01, QED 0.78
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(C4CCCCN4)cc3)nc12
InChIKey: RJRQJZUWLRXDTF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 by top count scintillation counting
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 320.4, ALogP 3.14, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(C4CCCNC4)cc3)nc12
InChIKey: RJIYGYHNEKRSTG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 by top count scintillation counting
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 320.4, ALogP 2.8, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): CCn1c(=O)c2ccccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: LOPKZCKYRROVIE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at human ROR-beta expressed in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 389.29, ALogP 4.49, HBA 3, HBD 1, PSA 42.23, QED 0.52
Compound (SMILES): O=c1c2ccccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2n1CC(F)(F)F
InChIKey: QLZRAJAUJHVGPR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at human ROR-beta expressed in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 443.26, ALogP 5.03, HBA 3, HBD 1, PSA 42.23, QED 0.45