lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)Nc1cc(CSc2cccc(F)c2F)nc2nc(Cc3ccccc3)nn12
InChIKey: HVTXSOYZXXRFRQ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human recombinant CXCR2 receptor expressed in CHO cells assessed as inhibition of IL8-induced [35S]GTPgammaS binding by SPA method
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 461.52, ALogP 3.66, HBA 7, HBD 1, PSA 89.25, QED 0.42
Compound (SMILES): COc1cc(CCc2cccc(F)c2F)nc2cc(CO)nn12
InChIKey: XXBSEFPMGLRJQN-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human recombinant CXCR2 receptor expressed in CHO cells assessed as inhibition of IL8-induced [35S]GTPgammaS binding by SPA method
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 319.31, ALogP 2.29, HBA 5, HBD 1, PSA 59.65, QED 0.78
Compound (SMILES): OCc1cc2nc(CCc3cccc(F)c3F)cc(O)n2n1
InChIKey: BNAHAPLJMUFCRY-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human recombinant CXCR2 receptor expressed in CHO cells assessed as inhibition of IL8-induced [35S]GTPgammaS binding by SPA method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 305.28, ALogP 1.99, HBA 5, HBD 2, PSA 70.65, QED 0.77
Compound (SMILES): Oc1cc(CSc2ccccc2)nc2nc(Cc3ccccc3)nn12
InChIKey: UOBSUDRNOYUQQK-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human recombinant CXCR2 receptor expressed in CHO cells assessed as inhibition of IL8-induced [35S]GTPgammaS binding by SPA method
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 348.43, ALogP 3.71, HBA 6, HBD 1, PSA 63.31, QED 0.56
Compound (SMILES): CCCCCSCc1cc(O)n2nc(Cc3ccccc3)nc2n1
InChIKey: LQTWIMPPRWDCEB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human recombinant CXCR2 receptor expressed in CHO cells assessed as inhibition of IL8-induced [35S]GTPgammaS binding by SPA method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 342.47, ALogP 3.84, HBA 6, HBD 1, PSA 63.31, QED 0.63
Compound (SMILES): CCCn1ccnc1SCc1cc(O)n2nc(Cc3ccccc3)nc2n1
InChIKey: YSQIGCNFKQATDY-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human recombinant CXCR2 receptor expressed in CHO cells assessed as inhibition of IL8-induced [35S]GTPgammaS binding by SPA method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.48, ALogP 3.32, HBA 8, HBD 1, PSA 81.13, QED 0.5
Compound (SMILES): Cc1cc(SCc2cc(O)n3nc(Cc4ccccc4)nc3n2)c(C)o1
InChIKey: MGNPYTBJLKCGDY-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human recombinant CXCR2 receptor expressed in CHO cells assessed as inhibition of IL8-induced [35S]GTPgammaS binding by SPA method
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 366.45, ALogP 3.92, HBA 7, HBD 1, PSA 76.45, QED 0.54
Compound (SMILES): Oc1cc(CSc2nc(-c3ccccc3)cs2)nc2nc(Cc3ccccc3)nn12
InChIKey: GQMBGUGVWKMWOH-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human recombinant CXCR2 receptor expressed in CHO cells assessed as inhibition of IL8-induced [35S]GTPgammaS binding by SPA method
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 431.55, ALogP 4.84, HBA 8, HBD 1, PSA 76.2, QED 0.39
Compound (SMILES): N#Cc1cccnc1SCc1cc(O)n2nc(Cc3ccccc3)nc2n1
InChIKey: SCIGKGRTWUSJMZ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human recombinant CXCR2 receptor expressed in CHO cells assessed as inhibition of IL8-induced [35S]GTPgammaS binding by SPA method
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 374.43, ALogP 2.98, HBA 8, HBD 1, PSA 99.99, QED 0.54
Compound (SMILES): COc1ccc(SCc2cc(O)n3nc(Cc4ccccc4)nc3n2)c(OC)c1
InChIKey: KNWAXJKZZCGOMR-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human recombinant CXCR2 receptor expressed in CHO cells assessed as inhibition of IL8-induced [35S]GTPgammaS binding by SPA method
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 408.48, ALogP 3.73, HBA 8, HBD 1, PSA 81.77, QED 0.47
Compound (SMILES): Cc1cc(SCc2cc(O)n3nc(Cc4ccccc4)nc3n2)c(C)cc1Cl
InChIKey: PSXYVGKHUFEEHN-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human recombinant CXCR2 receptor expressed in CHO cells assessed as inhibition of IL8-induced [35S]GTPgammaS binding by SPA method
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 410.93, ALogP 4.98, HBA 6, HBD 1, PSA 63.31, QED 0.47
Compound (SMILES): Oc1cc(CSc2cccc(OC(F)(F)F)c2)nc2nc(Cc3ccccc3)nn12
InChIKey: POLWDDVECHPDFC-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human recombinant CXCR2 receptor expressed in CHO cells assessed as inhibition of IL8-induced [35S]GTPgammaS binding by SPA method
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 432.43, ALogP 4.61, HBA 7, HBD 1, PSA 72.54, QED 0.45
Compound (SMILES): Cc1ccc(-c2cccc(SCc3cc(O)n4nc(Cc5ccccc5)nc4n3)c2)cc1
InChIKey: ACWOZNUKAIVELF-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human recombinant CXCR2 receptor expressed in CHO cells assessed as inhibition of IL8-induced [35S]GTPgammaS binding by SPA method
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 438.56, ALogP 5.69, HBA 6, HBD 1, PSA 63.31, QED 0.35
Compound (SMILES): Oc1cc(CSc2ccc(Cl)cc2Cl)nc2nc(Cc3ccccc3)nn12
InChIKey: WLYSMGAYHNGSKB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human recombinant CXCR2 receptor expressed in CHO cells assessed as inhibition of IL8-induced [35S]GTPgammaS binding by SPA method
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 417.32, ALogP 5.02, HBA 6, HBD 1, PSA 63.31, QED 0.46
Compound (SMILES): Oc1cc(CSc2cccc(Cl)c2Cl)nc2nc(Cc3ccccc3)nn12
InChIKey: KNCDTUAZEGHEJC-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human recombinant CXCR2 receptor expressed in CHO cells assessed as inhibition of IL8-induced [35S]GTPgammaS binding by SPA method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 417.32, ALogP 5.02, HBA 6, HBD 1, PSA 63.31, QED 0.46
Compound (SMILES): Oc1cc(CSc2cccc(F)c2F)nc2nc(Cc3ccccc3)nn12
InChIKey: CLDUEMBPMZJBCI-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human recombinant CXCR2 receptor expressed in CHO cells assessed as inhibition of IL8-induced [35S]GTPgammaS binding by SPA method
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 384.41, ALogP 3.99, HBA 6, HBD 1, PSA 63.31, QED 0.53
Compound (SMILES): Oc1cc(CSc2ccc(F)c(F)c2)nc2nc(Cc3ccccc3)nn12
InChIKey: ANHGTWBEUHFKLU-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human recombinant CXCR2 receptor expressed in CHO cells assessed as inhibition of IL8-induced [35S]GTPgammaS binding by SPA method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 384.41, ALogP 3.99, HBA 6, HBD 1, PSA 63.31, QED 0.53
Compound (SMILES): Cc1nc2nc(CSc3cccc(F)c3F)cc(O)n2n1
InChIKey: WGSHIDNEHPLTBP-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human recombinant CXCR2 receptor expressed in CHO cells assessed as inhibition of IL8-induced [35S]GTPgammaS binding by SPA method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 308.31, ALogP 2.71, HBA 6, HBD 1, PSA 63.31, QED 0.75
Compound (SMILES): CC(C)c1nc2nc(CSc3cccc(F)c3F)cc(O)n2n1
InChIKey: GCVSEUGOYPGLRZ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human recombinant CXCR2 receptor expressed in CHO cells assessed as inhibition of IL8-induced [35S]GTPgammaS binding by SPA method
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 336.37, ALogP 3.52, HBA 6, HBD 1, PSA 63.31, QED 0.74
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(C)C)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@]1(C)CCCC/C=C\CCCC[C@@](C)(C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)CC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(C)C
InChIKey: JKPHPIBZUUFIGR-AGLDSYMNSA-N
Target: Vasoactive intestinal polypeptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41587
Assay: Agonist activity at human VPAC2 expressed in CHO Flp-in cells assessed as accumulation of cAMP after 30 mins by TR-FRET assay
Measurement: EC50 = 1.52 nM (pChEMBL 8.819999694824219)
Descriptors: MW 3557.17
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(C)C)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@]1(C)CCCC/C=C\CCCC[C@@](C)(C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC1=O)C(C)C
InChIKey: BMSMGWAAQNGDHU-JFPSMZMISA-N
Target: Vasoactive intestinal polypeptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41587
Assay: Agonist activity at human VPAC2 expressed in CHO Flp-in cells assessed as accumulation of cAMP after 30 mins by TR-FRET assay
Measurement: EC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 3544.21
Compound (SMILES): C[C@H]1CN(c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)c(F)cc2N)C[C@@H](N)[C@@H]1O
InChIKey: QJWGSVNGDURFSA-CNUNAPQTSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 472.47, ALogP 2.54, HBA 7, HBD 4, PSA 130.39, QED 0.46
Compound (SMILES): C[C@H]1CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](N)[C@@H]1O
InChIKey: ODZZYKUYGVLOTQ-ONJZCGHCSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 457.46, ALogP 2.96, HBA 6, HBD 3, PSA 104.37, QED 0.56
Compound (SMILES): CC(=O)Nc1cccc(C)c1C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIKey: SVAMTXRVPAGUNQ-YNIJRKQNSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Activation of PKCdelta (unknown origin) after 40 mins
Measurement: EC50 = 988 nM (pChEMBL 6)
Descriptors: MW 523.63, ALogP 2.95, HBA 7, HBD 4, PSA 133.16, QED 0.35
Compound (SMILES): CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1ccc2ccccc2c1)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIKey: IXYHNFDSJUFSHJ-ACECJHEDSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Activation of PKCdelta (unknown origin) after 40 mins
Measurement: EC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 502.61, ALogP 3.83, HBA 6, HBD 3, PSA 104.06, QED 0.44
Compound (SMILES): COc1ccccc1CNC(=O)[C@H](C)NS(=O)(=O)c1ccccc1
InChIKey: VXPWJDQRTSEQBX-ZDUSSCGKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus 3C-like protease using 5-FAM-TSATLQSGFRK(QXL520)-NH2 as substrate preincubated for 5 mins followed by substrate addition measured after 6 mins by FRET assay
Measurement: IC50 = 29900 nM (pChEMBL 4.519999980926514)
Descriptors: MW 348.42, ALogP 1.68, HBA 4, HBD 2, PSA 84.5, QED 0.8
Compound (SMILES): Nc1ccc(F)c(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIKey: ILOBQKMWGAWHPI-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus 3C-like protease using 5-FAM-TSATLQSGFRK(QXL520)-NH2 as substrate preincubated for 5 mins followed by substrate addition measured after 6 mins by FRET assay
Measurement: IC50 = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 334.29, ALogP 3.23, HBA 3, HBD 2, PSA 72.19, QED 0.67
Compound (SMILES): S=C(NCc1cccnc1)SCc1cc(Cl)sc1Cl
InChIKey: DGYDYUNBWSVWEX-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus 3C-like protease using 5-FAM-TSATLQSGFRK(QXL520)-NH2 as substrate preincubated for 5 mins followed by substrate addition measured after 6 mins by FRET assay in presence of GSH
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 349.33, ALogP 4.76, HBA 4, HBD 1, PSA 24.92, QED 0.8
Compound (SMILES): O=C(c1cncc(Br)c1)N1CCN(Cc2ccsc2)CC1
InChIKey: QFQJKYMOYJCUIG-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus 3C-like protease using 5-FAM-TSATLQSGFRK(QXL520)-NH2 as substrate preincubated for 5 mins followed by substrate addition measured after 6 mins by FRET assay in presence of GSH
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 366.28, ALogP 2.86, HBA 4, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): Cc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1OCCCNCCO
InChIKey: QDJPIRWQSWIPQB-ZJSXRUAMSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 455.66, ALogP 5.14, HBA 5, HBD 2, PSA 58.56, QED 0.36
Compound (SMILES): Cc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1OCC(O)CNCCO
InChIKey: BSIGNJSWOZGTNT-JNKRKRSOSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 471.66, ALogP 4.11, HBA 6, HBD 3, PSA 78.79, QED 0.34
Compound (SMILES): Cc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1OCCCNCC(=O)O
InChIKey: DEMFDNQIAALUBK-HYBUGGRVSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 469.65, ALogP 5.23, HBA 5, HBD 2, PSA 75.63, QED 0.35
Compound (SMILES): Cc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1OCCCN1CC(C(=O)O)C1
InChIKey: GFDGLHUNKWPARO-RCZVLFRGSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 495.69, ALogP 5.57, HBA 5, HBD 1, PSA 66.84, QED 0.34
Compound (SMILES): Cc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1OCCO
InChIKey: WUTQUIJLYBEKGV-WIYYLYMNSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 398.57, ALogP 5.16, HBA 4, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): Cc1sc(C(=O)CCc2cc(Cl)c(OCCO)c(Cl)c2)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIKey: MSWKBOBVWWEQLZ-AUUYWEPGSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 439.4, ALogP 5.85, HBA 4, HBD 1, PSA 46.53, QED 0.55
Compound (SMILES): Cc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(Cl)c1OCCO
InChIKey: XCOOCMMEPVWFGD-OXQOHEQNSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 418.99, ALogP 5.5, HBA 4, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): CCc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1OCCO
InChIKey: QPZXFVYWYPHHQN-DENIHFKCSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 412.6, ALogP 5.41, HBA 4, HBD 1, PSA 46.53, QED 0.59
Compound (SMILES): Cc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)c(C)c(C)c1OCCO
InChIKey: JEDYEDGJRRMJRZ-DENIHFKCSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 412.6, ALogP 5.46, HBA 4, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): Cc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1OCCCO
InChIKey: ZERTUXJRUFAAPZ-DENIHFKCSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 412.6, ALogP 5.55, HBA 4, HBD 1, PSA 46.53, QED 0.46
Compound (SMILES): Cc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1OC[C@@H](O)CO
InChIKey: SFKPJILZOMUVFB-LRXVAGHRSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 428.59, ALogP 4.52, HBA 5, HBD 2, PSA 66.76, QED 0.61
Compound (SMILES): Cc1cc(-c2nnc3n2CCCCC3)c(C)n1-c1ccc(Cl)c(Cl)c1
InChIKey: XPTYTHZOTIZQJV-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human HPGD using PGE2 as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 375.3, ALogP 5.39, HBA 4, HBD 0, PSA 35.64, QED 0.6
Compound (SMILES): Cc1cc(-c2nnc3n2CCCCC3)c(C)n1-c1cccc(Cl)c1
InChIKey: UDWPNWGFSDYVPQ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human HPGD using PGE2 as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 340.86, ALogP 4.73, HBA 4, HBD 0, PSA 35.64, QED 0.68
Compound (SMILES): Cc1cc(-c2nnc3n2CCCCC3)c(C)n1-c1cccc(C(F)(F)F)c1
InChIKey: PPPSKWGJGYDJPC-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human HPGD using PGE2 as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 374.41, ALogP 5.1, HBA 4, HBD 0, PSA 35.64, QED 0.63
Compound (SMILES): Cc1ccc(-n2c(C)cc(-c3nnc4n3CCCCC4)c2C)cc1
InChIKey: QKPPIMNVHFZLLI-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human HPGD using PGE2 as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 320.44, ALogP 4.39, HBA 4, HBD 0, PSA 35.64, QED 0.7
Compound (SMILES): Cc1cc(-c2nnc3n2CCCCC3)c(C)n1-c1cccc(C#N)c1
InChIKey: UTEZZOAYXICASM-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human HPGD using PGE2 as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 331.42, ALogP 3.95, HBA 5, HBD 0, PSA 59.43, QED 0.71
Compound (SMILES): Cc1cccc(-n2cnc3cc(C(=O)N4CCCC(C)(C)C4)ccc32)c1
InChIKey: LZKKTPSYBZSUGJ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human HPGD using PGE2 as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 347.46, ALogP 4.6, HBA 3, HBD 0, PSA 38.13, QED 0.68
Compound (SMILES): O=C(c1ccc2c(c1)ncn2-c1cccc(Cl)c1)N1CCCCC1
InChIKey: XODGBXPZOXYLFN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 (unknown origin) using NAD+/propionaldehyde as substrate after 15 mins by UV-fluorescence assay
Measurement: IC50 = 1918 nM (pChEMBL 5.71999979019165)
Descriptors: MW 339.83, ALogP 4.31, HBA 3, HBD 0, PSA 38.13, QED 0.7
Compound (SMILES): O=C(c1ccc2c(c1)ncn2-c1cccc(C(F)(F)F)c1)N1CCCCC1
InChIKey: JKFSLVDEDNJILV-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human HPGD using PGE2 as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 373.38, ALogP 4.67, HBA 3, HBD 0, PSA 38.13, QED 0.65
Compound (SMILES): COc1ccc(-n2cnc3cc(C(=O)N4CCCCC4)ccc32)cc1
InChIKey: FUCWZIFGSAFUAO-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human HPGD using PGE2 as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 335.41, ALogP 3.66, HBA 4, HBD 0, PSA 47.36, QED 0.73
Compound (SMILES): CC[C@@H]1CN2CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@H]23)Nc1ccccc14
InChIKey: STLBWCPHVBDPBV-AFTNEDFKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by HitHunter assay based luminescence analysis
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 324.42, ALogP 2.91, HBA 4, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: JPRBZUXULYLVPJ-AKFLLLBZSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1 receptor overexpressed in CHO-RD-HGA16 cells assessed as calcium mobilization after 15 mins by fluorescence assay
Measurement: EC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 1749.01
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: JPRBZUXULYLVPJ-ZSWXWWQZSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1 receptor overexpressed in CHO-RD-HGA16 cells assessed as calcium mobilization after 15 mins by fluorescence assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 1749.01
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: PFNKANZJYLJYML-OASFREFLSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor overexpressed in CHO-RD-HGA16 cells assessed as calcium mobilization after 15 mins by fluorescence assay
Measurement: EC50 = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 1690.97
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: PSXCYBIVMHVYCT-RKSJCQKQSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1 receptor overexpressed in CHO-RD-HGA16 cells assessed as calcium mobilization after 15 mins by fluorescence assay
Measurement: EC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 1706.93
Compound (SMILES): CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1N(C)CCN(C)C
InChIKey: SRABOMKMQRYXIK-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Binding affinity to His-tagged recombinant human CK2alpha (6 to 335 residues) after 50 to 116.7 mins by surface plasmon resonance assay
Measurement: Kd = 0.0482 nM (pChEMBL 10.319999694824219)
Descriptors: MW 447.55, ALogP 2.88, HBA 9, HBD 3, PSA 113.62, QED 0.46
Compound (SMILES): COC(c1ccc(Br)cc1)C1CC1c1cc(C)c(OC(C)(C)C(=O)O)c(C)c1
InChIKey: JCHHFNRLYJILLG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in monkey COS7 cells cotransfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 447.37, ALogP 5.8, HBA 3, HBD 1, PSA 55.76, QED 0.58
Compound (SMILES): COC(c1ccc(C)cc1)C1CC1c1cc(C)c(OC(C)(C)C(=O)O)c(C)c1
InChIKey: VLLRUKNMOWGGDR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in monkey COS7 cells cotransfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 382.5, ALogP 5.35, HBA 3, HBD 1, PSA 55.76, QED 0.7
Compound (SMILES): COC(c1ccc(C(F)(F)F)cc1)C1CC1c1cc(C)c(OC(C)(C)C(=O)O)c(C)c1
InChIKey: QVRHVECXDJEXQW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in monkey COS7 cells cotransfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 436.47, ALogP 6.06, HBA 3, HBD 1, PSA 55.76, QED 0.57
Compound (SMILES): Cc1cc(C2CC2C(OCCC2CCCCC2)c2ccc(OC(F)(F)F)cc2)cc(C)c1OC(C)(C)C(=O)O
InChIKey: LJNKNSLLALFXBC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in monkey COS7 cells cotransfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 548.64, ALogP 8.28, HBA 4, HBD 1, PSA 64.99, QED 0.31
Compound (SMILES): CCOC(c1ccc(OC(F)(F)F)cc1)C1CC1c1cc(C)c(OC(C)(C)C(=O)O)c(C)c1
InChIKey: KTDZYEPKUCRGMP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in monkey COS7 cells cotransfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 466.5, ALogP 6.33, HBA 4, HBD 1, PSA 64.99, QED 0.47
Compound (SMILES): Cc1cc(C2CC2C(OC(=O)c2ccccc2)c2ccc(OC(F)(F)F)cc2)cc(C)c1OC(C)(C)C(=O)O
InChIKey: MAQRGNLQYZPEBN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in monkey COS7 cells cotransfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 542.55, ALogP 7.15, HBA 5, HBD 1, PSA 82.06, QED 0.29
Compound (SMILES): COC(c1ccccc1OC(F)(F)F)C1CC1c1cc(C)c(OC(C)(C)C(=O)O)c(C)c1
InChIKey: BZOJSSCYQKVFDM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in monkey COS7 cells cotransfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 452.47, ALogP 5.94, HBA 4, HBD 1, PSA 64.99, QED 0.54
Compound (SMILES): COC(c1ccc(OC(F)(F)F)cc1)C1CC1c1cc(C)c(OC(C)(C)C(=O)O)c(C)c1
InChIKey: UCAGRMVIOZVBTK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in monkey COS7 cells cotransfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 452.47, ALogP 5.94, HBA 4, HBD 1, PSA 64.99, QED 0.54
Compound (SMILES): CC(=O)N(O)C/C=C/P(=O)([O-])O.[Na+]
InChIKey: FIIFZXQMNAISNE-VEELZWTKSA-M
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IKG4
Assay: Inhibition of Plasmodium falciparum DXR assessed as reduction in NADPH oxidation in presence of DOXP by UV-visible spectrophotometry
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 195.11, ALogP -0.08, HBA 3, HBD 3, PSA 98.07, QED 0.33
Compound (SMILES): OC1C2CC3CC1CC(C2)C3(C#Cc1ccccc1)Cc1nnn[nH]1
InChIKey: GAGLGFSQMXZPHF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 334.42, ALogP 2.21, HBA 4, HBD 2, PSA 74.69, QED 0.83
Compound (SMILES): OC1C2CC3CC1CC(C2)C3(Cc1nnn[nH]1)c1cccc(-c2ccccc2)c1
InChIKey: XYFHDIHAJVQMDF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 386.5, ALogP 3.77, HBA 4, HBD 2, PSA 74.69, QED 0.72
Compound (SMILES): O=C(CO)N1CCN(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)CC1
InChIKey: CSACMNDNRCQWNM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of recombinant AKR1C4 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 366.85, ALogP 0.72, HBA 4, HBD 1, PSA 67.33, QED 0.84
Compound (SMILES): O=C(N1CCN(c2ccc(Cl)cc2)CC1)N1CCc2ccccc2C1
InChIKey: KYIPVVYLFPHRLX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of recombinant AKR1C4 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 355.87, ALogP 3.64, HBA 2, HBD 0, PSA 26.79, QED 0.78
Compound (SMILES): O=C(N1CCOCC1)N1CC2CC1CN2c1ccc(Cl)cc1
InChIKey: XJKIQOQEOXVDDW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 321.81, ALogP 2.06, HBA 3, HBD 0, PSA 36.02, QED 0.79
Compound (SMILES): O=C(N1CCOCC1)N1CCN(c2ccc(Cl)cc2Cl)CC1
InChIKey: ZVSJDUNUGMVNIL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of recombinant AKR1C4 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 344.24, ALogP 2.57, HBA 3, HBD 0, PSA 36.02, QED 0.79
Compound (SMILES): Cc1cc(Cl)ccc1N1CCN(C(=O)N2CCOCC2)CC1
InChIKey: CGWKFJWLQGMJGM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of recombinant AKR1C4 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 323.82, ALogP 2.22, HBA 3, HBD 0, PSA 36.02, QED 0.79
Compound (SMILES): O=C(N1CCOCC1)N1CCN(c2ccc(Cl)cc2CO)CC1
InChIKey: XRUDJHJTZXXMQB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of recombinant AKR1C4 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.82, ALogP 1.41, HBA 4, HBD 1, PSA 56.25, QED 0.88
Compound (SMILES): O=C(N1CCOCC1)N1CCN(c2ccc(Cl)nc2)CC1
InChIKey: LZILQUNTXWVUIA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 310.79, ALogP 1.31, HBA 4, HBD 0, PSA 48.91, QED 0.73
Compound (SMILES): O=C(N1CCOCC1)N1CCN(c2ccc(Br)cn2)CC1
InChIKey: GSDQFDQHPRPTMW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of recombinant AKR1C4 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 355.24, ALogP 1.42, HBA 4, HBD 0, PSA 48.91, QED 0.76
Compound (SMILES): O=C(N1CCOCC1)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: KCONUSOZXPPQQG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 323.82, ALogP 1.91, HBA 3, HBD 0, PSA 36.02, QED 0.83
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCN(C(=O)N2CCOCC2)CC1
InChIKey: DNTQFSARMMKYRS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 337.81, ALogP 1.55, HBA 3, HBD 0, PSA 53.09, QED 0.78
Compound (SMILES): O=C(N1CCSCC1)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: OXCXCDMSPPIXFG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 325.87, ALogP 2.63, HBA 3, HBD 0, PSA 26.79, QED 0.79
Compound (SMILES): O=C(N1CCOCC1)N1CCN(c2cnc3ccccc3c2)CC1
InChIKey: QKSWJXIYGJXJSC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 326.4, ALogP 1.81, HBA 4, HBD 0, PSA 48.91, QED 0.8
Compound (SMILES): C#Cc1ccc(N2CCN(C(=O)N3CCOCC3)CC2)cc1
InChIKey: OFWSHLLNOKGGBN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 299.37, ALogP 1.24, HBA 3, HBD 0, PSA 36.02, QED 0.73
Compound (SMILES): O=C(N1CCOCC1)N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIKey: PYFBQIWKFQUSNB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of recombinant AKR1C4 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 343.35, ALogP 2.28, HBA 3, HBD 0, PSA 36.02, QED 0.78
Compound (SMILES): O=C(N1CCOCC1)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: KDSIRFZJOTZBPT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of recombinant AKR1C4 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.8, ALogP 1.91, HBA 3, HBD 0, PSA 36.02, QED 0.79
Compound (SMILES): O=C(N1CCOCC1)N1CCN(c2ccc(Br)cc2)CC1
InChIKey: ZWNJUVJNMFWDPS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of recombinant AKR1C4 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.25, ALogP 2.02, HBA 3, HBD 0, PSA 36.02, QED 0.77
Compound (SMILES): O=C(N1CCOCC1)N1CCN(c2ccc(I)cc2)CC1
InChIKey: ITUWDETWNLXHDB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of recombinant AKR1C4 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 401.25, ALogP 1.87, HBA 3, HBD 0, PSA 36.02, QED 0.67
Compound (SMILES): COC(=O)c1ccc(N2CCN(C(=O)N3CCOCC3)CC2)cc1
InChIKey: CHHUXYZNFXZAOQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 333.39, ALogP 1.05, HBA 5, HBD 0, PSA 62.32, QED 0.76
Compound (SMILES): CS(=O)(=O)c1ccc(N2CCN(C(=O)N3CCOCC3)CC2)cc1
InChIKey: DBPAFWMBSKHHSG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 = 5520 nM (pChEMBL 5.260000228881836)
Descriptors: MW 353.44, ALogP 0.66, HBA 5, HBD 0, PSA 70.16, QED 0.78
Compound (SMILES): O=C(N1CCOCC1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: QBXDVYMXHRSGQQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 320.35, ALogP 1.17, HBA 5, HBD 0, PSA 79.16, QED 0.6
Compound (SMILES): O=C(N1CCOCC1)N1CCN(c2ccccc2Cl)CC1
InChIKey: FRZSDKFZWFXGQJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 309.8, ALogP 1.91, HBA 3, HBD 0, PSA 36.02, QED 0.79
Compound (SMILES): O=C(N1CCOCC1)N1CCN(c2ccccc2C(F)(F)F)CC1
InChIKey: MERRHWANGSILHO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 343.35, ALogP 2.28, HBA 3, HBD 0, PSA 36.02, QED 0.78
Compound (SMILES): O=C(N1CCOCC1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: SIAVARWAJKXANO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 309.8, ALogP 1.91, HBA 3, HBD 0, PSA 36.02, QED 0.79
Compound (SMILES): Cc1ccc(N2CCN(C(=O)N3CCOCC3)CC2)cc1
InChIKey: YUVYKZDXOQTEHV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 289.38, ALogP 1.57, HBA 3, HBD 0, PSA 36.02, QED 0.79
Compound (SMILES): COc1ccc(N2CCN(C(=O)N3CCOCC3)CC2)cc1
InChIKey: LQTPRRLRTAQMEJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 305.38, ALogP 1.27, HBA 4, HBD 0, PSA 45.25, QED 0.83
Compound (SMILES): O=C(N1CCOCC1)N1CCN(c2ccc3ccccc3c2)CC1
InChIKey: JUIOJWDMXYVVTL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 325.41, ALogP 2.41, HBA 3, HBD 0, PSA 36.02, QED 0.81
Compound (SMILES): O=C(NC1CCCCC1)N1c2ccccc2C=Cc2ccccc21
InChIKey: DFUGSIMXDLGFTF-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 318.42, ALogP 5.35, HBA 1, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): O=C(N1CCCCC1)N1c2ccccc2C=Cc2ccccc21
InChIKey: YOBBOVRZEZSALX-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 = 7980 nM (pChEMBL 5.099999904632568)
Descriptors: MW 304.39, ALogP 4.91, HBA 1, HBD 0, PSA 23.55, QED 0.68
Compound (SMILES): O=C(N1CCCC1)N1c2ccccc2C=Cc2ccccc21
InChIKey: NDGTWBCNSNJJBQ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 290.37, ALogP 4.52, HBA 1, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): CCCN(CCC)C(=O)N1c2ccccc2C=Cc2ccccc21
InChIKey: IAXQJFHTWQFLLJ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 320.44, ALogP 5.55, HBA 1, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): CC(C)N(C(=O)N1c2ccccc2C=Cc2ccccc21)C(C)C
InChIKey: DZYRUGGUQGFZDF-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 = 7180 nM (pChEMBL 5.139999866485596)
Descriptors: MW 320.44, ALogP 5.55, HBA 1, HBD 0, PSA 23.55, QED 0.71
Compound (SMILES): OC1C2CC3CC1CC(C2)C3(Cc1nnn[nH]1)c1ccc(-c2cccc(C(F)(F)F)c2)cc1
InChIKey: CZHXKNIJJPRSMX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 454.5, ALogP 4.79, HBA 4, HBD 2, PSA 74.69, QED 0.59
Compound (SMILES): COc1ccc(-c2ccc(C3(Cc4nnn[nH]4)C4CC5CC3CC(C4)C5O)cc2)cc1
InChIKey: PUVKAMKYLCUHTH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 416.53, ALogP 3.78, HBA 5, HBD 2, PSA 83.92, QED 0.66
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc(C3(Cc4nnn[nH]4)C4CC5CC3CC(C4)C5O)cc2)cc1
InChIKey: RFNSODDXXMZWLZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 464.59, ALogP 3.18, HBA 6, HBD 2, PSA 108.83, QED 0.6