lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCCc1nc2c(C(=O)O)cccc2n1Cc1cccc(C(F)(F)F)c1)c1cccs1
InChIKey: HMUXJMNACRLQLH-UHFFFAOYSA-N
Target: Delta-aminolevulinic acid dehydratase (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain M66-2)
UniProt: C3LPU7
Assay: Stimulation of Vibrio cholerae recombinant PBGS expressed in Escherichia coli using 5-ALA as substrate
Measurement: EC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 473.48, ALogP 4.84, HBA 5, HBD 2, PSA 84.22, QED 0.4
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(CCNC(=O)c1cccs1)n2Cc1ccc(C(F)(F)F)cc1
InChIKey: NKENNYJZMFTMAS-UHFFFAOYSA-N
Target: Delta-aminolevulinic acid dehydratase (SINGLE PROTEIN), Wolbachia sp. subsp. Brugia malayi (strain TRS)
UniProt: Q5GSR3
Assay: Inhibition of C-terminal His-tagged Wolbachia PBGS using 5-ALA as substrate
Measurement: IC50 = 38600 nM (pChEMBL 4.409999847412109)
Descriptors: MW 473.48, ALogP 4.84, HBA 5, HBD 2, PSA 84.22, QED 0.4
Compound (SMILES): O=C(O)c1ccc2c(c1)ncn2Cc1ccc(C(F)(F)F)cc1
InChIKey: VGCMNBOEBOBROL-UHFFFAOYSA-N
Target: Delta-aminolevulinic acid dehydratase (SINGLE PROTEIN), Wolbachia sp. subsp. Brugia malayi (strain TRS)
UniProt: Q5GSR3
Assay: Inhibition of C-terminal His-tagged Wolbachia PBGS using 5-ALA as substrate
Measurement: IC50 = 87700 nM (pChEMBL 4.059999942779541)
Descriptors: MW 320.27, ALogP 3.8, HBA 3, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): Clc1cccc(N2CCN(CCCCOc3ccn4nccc4c3)CC2)c1Cl
InChIKey: QNWQLJBICCQPMP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 short receptor expressed in CHO cells by competitive binding assay
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 419.36, ALogP 4.62, HBA 5, HBD 0, PSA 33.01, QED 0.52
Compound (SMILES): Clc1cccc(N2CCN(CCCCOc3cccn4nccc34)CC2)c1Cl
InChIKey: WUVBFCGMNNHUHJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 short receptor expressed in CHO cells by competitive binding assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 419.36, ALogP 4.62, HBA 5, HBD 0, PSA 33.01, QED 0.52
Compound (SMILES): Clc1cccc(N2CCN(CCCCOc3ccc4ccnn4c3)CC2)c1Cl
InChIKey: OUJRMAKUNWMZPB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 short receptor expressed in CHO cells by competitive binding assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 419.36, ALogP 4.62, HBA 5, HBD 0, PSA 33.01, QED 0.52
Compound (SMILES): Clc1cccc(N2CCN(CCCCOc3cccc4ccnn34)CC2)c1Cl
InChIKey: LNOVYYQKQHZPMN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 short receptor expressed in CHO cells by competitive binding assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 419.36, ALogP 4.62, HBA 5, HBD 0, PSA 33.01, QED 0.52
Compound (SMILES): Clc1cccc(N2CCN(CCCCOc3cc4ccccn4n3)CC2)c1Cl
InChIKey: ANOQJCMMWZANCH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 short receptor expressed in CHO cells by competitive binding assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 419.36, ALogP 4.62, HBA 5, HBD 0, PSA 33.01, QED 0.52
Compound (SMILES): CCOC(=O)c1cc2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccn2n1
InChIKey: HXHZPLKJASKRCI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 long receptor expressed in CHO cells by competitive binding assay
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 491.42, ALogP 4.8, HBA 7, HBD 0, PSA 59.31, QED 0.32
Compound (SMILES): OCc1cc2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccn2n1
InChIKey: PIZUPLOSIUAOMH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 long receptor expressed in CHO cells by competitive binding assay
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 449.38, ALogP 4.11, HBA 6, HBD 1, PSA 53.24, QED 0.52
Compound (SMILES): O=Cc1cnn2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc12
InChIKey: VPYCAVXBANQPPA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 long receptor expressed in CHO cells by competitive binding assay
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 447.37, ALogP 4.43, HBA 6, HBD 0, PSA 50.08, QED 0.38
Compound (SMILES): O=Cc1cnn2cccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)c12
InChIKey: FESDOYDRYVULEO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 short receptor expressed in CHO cells by competitive binding assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 447.37, ALogP 4.43, HBA 6, HBD 0, PSA 50.08, QED 0.38
Compound (SMILES): O=Cc1cnn2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccc12
InChIKey: CALYWAMIHCNUMA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 short receptor expressed in CHO cells by competitive binding assay
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 447.37, ALogP 4.43, HBA 6, HBD 0, PSA 50.08, QED 0.38
Compound (SMILES): O=Cc1cnn2c(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cccc12
InChIKey: ZHLBCCKGUNFWNS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 short receptor expressed in CHO cells by competitive binding assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 447.37, ALogP 4.43, HBA 6, HBD 0, PSA 50.08, QED 0.38
Compound (SMILES): O=Cc1c(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)nn2ccccc12
InChIKey: NCIZVSJVBWAJQR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 short receptor expressed in CHO cells by competitive binding assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 447.37, ALogP 4.43, HBA 6, HBD 0, PSA 50.08, QED 0.38
Compound (SMILES): O=Cc1cc2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccn2n1
InChIKey: BRJGIZVBTXYEBD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 long receptor expressed in CHO cells by competitive binding assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 447.37, ALogP 4.43, HBA 6, HBD 0, PSA 50.08, QED 0.38
Compound (SMILES): O/N=C/c1cnn2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc12
InChIKey: DWMNREQVNSYYID-WGOQTCKBSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 462.38, ALogP 4.43, HBA 7, HBD 1, PSA 65.6, QED 0.23
Compound (SMILES): O/N=C/c1cc2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccn2n1
InChIKey: VMDJSIGZJOXSGC-PCLIKHOPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 long receptor expressed in CHO cells by competitive binding assay
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 462.38, ALogP 4.43, HBA 7, HBD 1, PSA 65.6, QED 0.23
Compound (SMILES): N#Cc1cnn2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc12
InChIKey: JERZBICCWPTZQV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 long receptor expressed in CHO cells by competitive binding assay
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 444.37, ALogP 4.49, HBA 6, HBD 0, PSA 56.8, QED 0.5
Compound (SMILES): N#Cc1cc2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccn2n1
InChIKey: TXMVXDBYJCUQJD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 long receptor expressed in CHO cells by competitive binding assay
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 444.37, ALogP 4.49, HBA 6, HBD 0, PSA 56.8, QED 0.5
Compound (SMILES): COc1cc2oc3c(c(=O)c2c(O)c1C)-c1ccc(O)cc1OC3O
InChIKey: SUWMBRRWYKHHDH-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Non-competitive inhibition of BACE1 (unknown origin) by Dixon plot analysis
Measurement: Ki = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 342.3, ALogP 2.57, HBA 7, HBD 3, PSA 109.36, QED 0.62
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: ARCZVSMLYIDZTO-ZDWBZYQISA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1b receptor expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 966.15, ALogP -3.03, HBA 14, HBD 12, PSA 382.3, QED 0.07
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: BFSFGBPLZATHKC-FNRQIBBHSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1b receptor expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 952.13, ALogP -3.42, HBA 14, HBD 12, PSA 382.3, QED 0.06
Compound (SMILES): Cl.N=C(N)c1ccc(OCc2ccc(COc3ccc(C(=N)N)cc3)cc2)cc1
InChIKey: NJUFZVYTVXXRPN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin-mediated blood clotting formation in presence of human fibrinogen
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 374.44, ALogP 3.41, HBA 4, HBD 4, PSA 118.2, QED 0.36
Compound (SMILES): Cl.N=C(N)c1cccc(OCc2ccc(COc3cccc(C(=N)N)c3)cc2)c1
InChIKey: NWRTUHFHGDAFSR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin-mediated blood clotting formation in presence of human fibrinogen
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 374.44, ALogP 3.41, HBA 4, HBD 4, PSA 118.2, QED 0.36
Compound (SMILES): Cl.N=C(N)c1ccc(OCc2cccc(COc3ccc(C(=N)N)cc3)c2)cc1
InChIKey: OHYCPCMYFBOJMX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin-mediated blood clotting formation in presence of human fibrinogen
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.44, ALogP 3.41, HBA 4, HBD 4, PSA 118.2, QED 0.36
Compound (SMILES): Cl.N=C(N)c1cccc(OCc2cccc(COc3cccc(C(=N)N)c3)c2)c1
InChIKey: DIEFVCXLDRSTET-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin-mediated blood clotting formation in presence of human fibrinogen
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 374.44, ALogP 3.41, HBA 4, HBD 4, PSA 118.2, QED 0.36
Compound (SMILES): Cl.N=C(N)c1ccc(OCc2ccc(COc3ccc(C(=N)N)cc3I)cc2)c(I)c1
InChIKey: ZONZIKUQPOZOSN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin-mediated blood clotting formation in presence of human fibrinogen
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 626.24, ALogP 4.62, HBA 4, HBD 4, PSA 118.2, QED 0.17
Compound (SMILES): Cl.N=C(N)c1ccc(OCc2c(Cl)c(Cl)c(Cl)c(COc3ccc(C(=N)N)cc3)c2Cl)cc1
InChIKey: BVGIVWGCSBODNN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin-mediated blood clotting formation in presence of human fibrinogen
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 512.22, ALogP 6.03, HBA 4, HBD 4, PSA 118.2, QED 0.13
Compound (SMILES): Cl.N=C(N)c1ccc(COc2cccc3c(OCc4ccc(C(=N)N)cc4)cccc23)cc1
InChIKey: CCBXOMPJHGFSJN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin-mediated blood clotting formation in presence of human fibrinogen
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 424.5, ALogP 4.57, HBA 4, HBD 4, PSA 118.2, QED 0.24
Compound (SMILES): Cl.N=C(N)c1cccc(COc2cccc3c(OCc4cccc(C(=N)N)c4)cccc23)c1
InChIKey: SQBVVHQJRVILBQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin-mediated blood clotting formation in presence of human fibrinogen
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 424.5, ALogP 4.57, HBA 4, HBD 4, PSA 118.2, QED 0.24
Compound (SMILES): Cl.N=C(N)c1cccc(COc2ccc3cc(OCc4cccc(C(=N)N)c4)ccc3c2)c1
InChIKey: WWQKUWQCCPVGQG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin-mediated blood clotting formation in presence of human fibrinogen
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 424.5, ALogP 4.57, HBA 4, HBD 4, PSA 118.2, QED 0.24
Compound (SMILES): Cl.N=C(N)c1cccc(OCc2ccc3cc(COc4cccc(C(=N)N)c4)ccc3c2)c1
InChIKey: HIKBSRIKHBEKDQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin-mediated blood clotting formation in presence of human fibrinogen
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 424.5, ALogP 4.57, HBA 4, HBD 4, PSA 118.2, QED 0.24
Compound (SMILES): Cl.N=C(N)c1ccc(COc2ccc3ccc(OCc4ccc(C(=N)N)cc4)cc3c2)cc1
InChIKey: FROPFDDVFWXSOM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin-mediated blood clotting formation in presence of human fibrinogen
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 424.5, ALogP 4.57, HBA 4, HBD 4, PSA 118.2, QED 0.24
Compound (SMILES): Cl.N=C(N)c1ccc(OCc2cc(COc3ccc(C(=N)N)cc3)c3ccccc3c2)cc1
InChIKey: ZGMXBKPMZNPXJG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin-mediated blood clotting formation in presence of human fibrinogen
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 424.5, ALogP 4.57, HBA 4, HBD 4, PSA 118.2, QED 0.24
Compound (SMILES): Cl.N=C(N)c1ccc(OCc2cccc(-c3cccc(COc4ccc(C(=N)N)cc4)c3)c2)cc1
InChIKey: FFKCGSXLPKKZJA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin-mediated blood clotting formation in presence of human fibrinogen
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 450.54, ALogP 5.08, HBA 4, HBD 4, PSA 118.2, QED 0.21
Compound (SMILES): Cl.N=C(N)c1ccc(OCc2cccc(-c3cccc(COc4ccc(C(=N)N)cc4Br)c3)c2)c(Br)c1
InChIKey: JESMXUYIYCTMNQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin-mediated blood clotting formation in presence of human fibrinogen
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 608.33, ALogP 6.6, HBA 4, HBD 4, PSA 118.2, QED 0.13
Compound (SMILES): Cl.N=C(N)c1cccc(OCc2cccc(-c3cccc(COc4cccc(C(=N)N)c4)c3)c2)c1
InChIKey: NCSWBYNRWMDSKX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin-mediated blood clotting formation in presence of human fibrinogen
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 450.54, ALogP 5.08, HBA 4, HBD 4, PSA 118.2, QED 0.21
Compound (SMILES): NC1C[C@@H]2CCCC[C@H]2CC1c1ccccc1
InChIKey: WLYIQVUZQRWOSU-FXQLRMTLSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Inhibition of [3H]norepinephrine uptake at NET expressed in rat hypothalamic homogenate containing synaptosomes after 5 mins by scintillation counting analysis
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 229.37, ALogP 3.7, HBA 1, HBD 1, PSA 26.02, QED 0.78
Compound (SMILES): N#Cc1coc2ccccc2c1=O
InChIKey: SFWNPLLGXKJESA-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Klebsiella pneumoniae
UniProt: C7C422
Assay: Inhibition of His-tagged Klebsiella pneumoniae NDM-1 expressed in Escherichia coli BL21-AI cells using imipinem as substrate
Measurement: IC50 = 480000 nM (pChEMBL 3.319999933242798)
Descriptors: MW 171.15, ALogP 1.66, HBA 3, HBD 0, PSA 54, QED 0.61
Compound (SMILES): CNc1nc(Cc2ccccc2)nc2c1CCNC[C@@H]2C
InChIKey: IHHALLDEDARSAL-LBPRGKRZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 282.39, ALogP 2.36, HBA 4, HBD 2, PSA 49.84, QED 0.91
Compound (SMILES): CNc1nc(C(F)(F)c2ccccc2)nc2c1CCNCC2
InChIKey: XYHWHDGNYCZFTQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to 5HT1B receptor (unknown origin)
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 304.34, ALogP 2.35, HBA 4, HBD 2, PSA 49.84, QED 0.91
Compound (SMILES): COc1nc(Cc2ccccc2)nc2c1CCNCC2
InChIKey: ATZHNYMZPOTUJY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O46635
Assay: Agonist activity at 5-HT2A receptor in beagle dog femoral arteries tissue after 1 hr
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.35, ALogP 1.76, HBA 4, HBD 1, PSA 47.04, QED 0.92
Compound (SMILES): CNc1nc(C(C)c2ccccc2)nc2c1CCNCC2
InChIKey: RNJKYOKEWFJMSB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5-HT2B receptor expressed in CHO K1 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 282.39, ALogP 2.36, HBA 4, HBD 2, PSA 49.84, QED 0.91
Compound (SMILES): Fc1ccc2c(CCNCc3cccc(OCC(F)(F)C(F)F)c3)c[nH]c2c1
InChIKey: YBAWYTYNMZWMMJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr by microbeta plate reader analysis
Measurement: Ki = 3936 nM (pChEMBL 5.409999847412109)
Descriptors: MW 398.38, ALogP 4.92, HBA 2, HBD 2, PSA 37.05, QED 0.4
Compound (SMILES): O=S(=O)(c1ccccc1)n1cc2c3c(cccc31)N1CCNCC1C2
InChIKey: GJMOESWNGQCUNG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5-HT2C receptor expressed in human tsA201 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 353.45, ALogP 2.21, HBA 5, HBD 1, PSA 54.34, QED 0.77
Compound (SMILES): Cc1ccccc1S(=O)(=O)n1cc2c3c(cccc31)N1CCNCC1C2
InChIKey: VXWKZRBIKLRWCS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5-HT2C receptor expressed in human tsA201 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 367.47, ALogP 2.52, HBA 5, HBD 1, PSA 54.34, QED 0.76
Compound (SMILES): Cc1cccc(S(=O)(=O)n2cc3c4c(cccc42)N2CCNCC2C3)c1
InChIKey: MIIIQNSWBUGKEY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5-HT2C receptor expressed in human tsA201 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 367.47, ALogP 2.52, HBA 5, HBD 1, PSA 54.34, QED 0.76
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc3c4c(cccc42)N2CCNCC2C3)cc1
InChIKey: XDPLLMUFCKSYAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5-HT2C receptor expressed in human tsA201 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 367.47, ALogP 2.52, HBA 5, HBD 1, PSA 54.34, QED 0.76
Compound (SMILES): O=S(=O)(c1cccc(F)c1)n1cc2c3c(cccc31)N1CCNCC1C2
InChIKey: FRDVOZMDNOYFJK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5-HT2C receptor expressed in human tsA201 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 371.44, ALogP 2.35, HBA 5, HBD 1, PSA 54.34, QED 0.75
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)n1cc2c3c(cccc31)N1CCNCC1C2
InChIKey: JQUVGNFVRZWODK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5-HT2C receptor expressed in human tsA201 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 371.44, ALogP 2.35, HBA 5, HBD 1, PSA 54.34, QED 0.75
Compound (SMILES): O=S(=O)(C1=CC=C=C=C1)n1cc2c3c(cccc31)N1CCNCC1C2
InChIKey: SETKOGLMFMLVIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5-HT2C receptor expressed in human tsA201 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 351.43, ALogP 1.92, HBA 5, HBD 1, PSA 54.34, QED 0.84
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)n1cc2c3c(cccc31)N1CCNCC1C2
InChIKey: UUAAWZUEHMOCBC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5-HT2C receptor expressed in human tsA201 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 387.89, ALogP 2.87, HBA 5, HBD 1, PSA 54.34, QED 0.73
Compound (SMILES): COc1ccccc1S(=O)(=O)n1cc2c3c(cccc31)N1CCNCC1C2
InChIKey: NWDBPARGLORFCM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5-HT2C receptor expressed in human tsA201 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 383.47, ALogP 2.22, HBA 6, HBD 1, PSA 63.57, QED 0.75
Compound (SMILES): COc1cccc(S(=O)(=O)n2cc3c4c(cccc42)N2CCNCC2C3)c1
InChIKey: DOBUOBAPPQDHPY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5-HT2C receptor expressed in human tsA201 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 383.47, ALogP 2.22, HBA 6, HBD 1, PSA 63.57, QED 0.75
Compound (SMILES): COc1ccc(S(=O)(=O)n2cc3c4c(cccc42)N2CCNCC2C3)cc1
InChIKey: JWWWFBOCQFFGBA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5-HT2C receptor expressed in human tsA201 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 383.47, ALogP 2.22, HBA 6, HBD 1, PSA 63.57, QED 0.75
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CC2)CNC(=O)O3)nc1
InChIKey: MUTPWJCHZIMJSP-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of FLAG-tagged full-length human recombinant HDAC3 expressed in HEK293F cells coexpressing SMRT using acetyl-lysine containing peptide as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 449.54, ALogP 3.72, HBA 7, HBD 3, PSA 109.58, QED 0.52
Compound (SMILES): C=CCC1([C@@H](O)C/C=C/[C@@H]2[C@@H](C/C=C\CCCC(=O)O)[C@H](Cl)C[C@H]2O)CCC1
InChIKey: XXTBGKDWFYXGDZ-KJCKJCAZSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity to EP3 receptor (unknown origin)
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 410.98, ALogP 4.85, HBA 3, HBD 3, PSA 77.76, QED 0.24
Compound (SMILES): COc1ccc2cc(OCC3(C(=O)O)CN(C(=O)c4ccc(F)cc4)C3)ccc2c1
InChIKey: LWJGMYMNSNVCEM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Agonist activity at human EP1 receptor expressed in CHO cells incubated for 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.41, ALogP 3.59, HBA 4, HBD 1, PSA 76.07, QED 0.67
Compound (SMILES): COc1ccc(F)cc1[C@@H](C)Oc1cc(-c2cnnn2C)cnc1N
InChIKey: GXUFIECYEKHMLD-SNVBAGLBSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human EML4-fused ALK expressed in mouse NIH-3T3 cells assessed as phosphorylated ALK level after 1 hr by sandwich ELISA
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 343.36, ALogP 2.75, HBA 7, HBD 1, PSA 88.08, QED 0.77
Compound (SMILES): CNC(=O)c1ccc(F)cc1[C@@H](C)Oc1cc(-c2cn(C)nc2C)cnc1N
InChIKey: WKWCRLSGXLINPN-GFCCVEGCSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human EML4-fused ALK expressed in mouse NIH-3T3 cells assessed as phosphorylated ALK level after 1 hr by sandwich ELISA
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 383.43, ALogP 3.01, HBA 6, HBD 2, PSA 95.06, QED 0.71
Compound (SMILES): COc1ncccc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)n1
InChIKey: RXGKFHNEIKQBGI-GFCCVEGCSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human EML4-fused ALK expressed in mouse NIH-3T3 cells assessed as phosphorylated ALK level after 1 hr by sandwich ELISA
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 407.41, ALogP 2.99, HBA 9, HBD 1, PSA 113.86, QED 0.52
Compound (SMILES): CNC(=O)c1ccc(F)cc1[C@@H](C)Oc1nc(-c2cccnc2OC)cnc1N
InChIKey: AMLQLZSHSQNJKQ-LLVKDONJSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human EML4-fused ALK expressed in mouse NIH-3T3 cells assessed as phosphorylated ALK level after 1 hr by sandwich ELISA
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 397.41, ALogP 2.77, HBA 7, HBD 2, PSA 112.25, QED 0.66
Compound (SMILES): C[C@@H](Oc1cc(-c2cccc(S(C)(=O)=O)c2)cnc1N)c1cc(F)ccc1-n1nccn1
InChIKey: BCKZYTLSGWMFTG-CQSZACIVSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human EML4-fused ALK expressed in mouse NIH-3T3 cells assessed as phosphorylated ALK level after 1 hr by sandwich ELISA
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 453.5, ALogP 3.59, HBA 8, HBD 1, PSA 112.99, QED 0.47
Compound (SMILES): N#Cc1[nH]nc2c1-c1cnc(N)c(c1)OCc1cc(F)ccc1OCC2
InChIKey: JPFKGTKMTHTBAD-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human EML4-fused ALK expressed in mouse NIH-3T3 cells assessed as phosphorylated ALK level after 1 hr by sandwich ELISA
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 351.34, ALogP 2.58, HBA 6, HBD 2, PSA 109.84, QED 0.64
Compound (SMILES): N#Cc1[nH]nc2c1-c1cnc(N)c(c1)OCc1cc(F)ccc1OCCC2
InChIKey: IXNVIDNGIIKHPP-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human EML4-fused ALK expressed in mouse NIH-3T3 cells assessed as phosphorylated ALK level after 1 hr by sandwich ELISA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 365.37, ALogP 2.97, HBA 6, HBD 2, PSA 109.84, QED 0.63
Compound (SMILES): Cn1ncc2c1-c1cnc(N)c(c1)OCc1cc(F)ccc1OCCC2
InChIKey: LMZGMLCWYMKZIR-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human EML4-fused ALK expressed in mouse NIH-3T3 cells assessed as phosphorylated ALK level after 1 hr by sandwich ELISA
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 354.39, ALogP 3.11, HBA 6, HBD 1, PSA 75.19, QED 0.67
Compound (SMILES): Cn1ncc2c1-c1cnc(N)c(c1)OCc1cc(F)ccc1OCCCC2
InChIKey: XZDITQKBHNRUDE-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human EML4-fused ALK expressed in mouse NIH-3T3 cells assessed as phosphorylated ALK level after 1 hr by sandwich ELISA
Measurement: IC50 = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 368.41, ALogP 3.5, HBA 6, HBD 1, PSA 75.19, QED 0.66
Compound (SMILES): C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CCOc2ccc(F)cc21
InChIKey: IEZBZICPLSCIAC-LLVKDONJSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human EML4-fused ALK expressed in mouse NIH-3T3 cells assessed as phosphorylated ALK level after 1 hr by sandwich ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 379.4, ALogP 3.15, HBA 7, HBD 1, PSA 98.98, QED 0.64
Compound (SMILES): C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CCCOc2ccc(F)cc21
InChIKey: HSBYECUDEOYBCG-GFCCVEGCSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human EML4-fused ALK expressed in mouse NIH-3T3 cells assessed as phosphorylated ALK level after 1 hr by sandwich ELISA
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 393.42, ALogP 3.54, HBA 7, HBD 1, PSA 98.98, QED 0.63
Compound (SMILES): Cc1nn(C)c2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1C(=O)N(C)C2
InChIKey: ASQDMAQHZGURLM-GFCCVEGCSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH2 as substrate incubated for 15 mins prior to ATP addition measured after 1 hr by microfluidic mobility shift assay
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 395.44, ALogP 3.24, HBA 6, HBD 1, PSA 86.27, QED 0.63
Compound (SMILES): Cc1nn(C)c2c1-c1cnc(N)c(c1)OCc1cc(F)ccc1C(=O)N(C)C2
InChIKey: KTZLYUTXTQABMN-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human EML4-fused ALK expressed in mouse NIH-3T3 cells assessed as phosphorylated ALK level after 1 hr by sandwich ELISA
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 381.41, ALogP 2.68, HBA 6, HBD 1, PSA 86.27, QED 0.65
Compound (SMILES): Cc1nn(C)c2c1-c1cnc(N)c(n1)O[C@H](C)c1cc(F)ccc1C(=O)N(C)C2
InChIKey: BOSKQVUEUWJLFT-LLVKDONJSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human EML4-fused ALK expressed in mouse NIH-3T3 cells assessed as phosphorylated ALK level after 1 hr by sandwich ELISA
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 396.43, ALogP 2.63, HBA 7, HBD 1, PSA 99.16, QED 0.63
Compound (SMILES): Cc1nn(C)c2c1-c1cnc(N)c(n1)O[C@@H](C)c1cc(F)ccc1C(=O)N(C)C2
InChIKey: BOSKQVUEUWJLFT-NSHDSACASA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human EML4-fused ALK expressed in mouse NIH-3T3 cells assessed as phosphorylated ALK level after 1 hr by sandwich ELISA
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 396.43, ALogP 2.63, HBA 7, HBD 1, PSA 99.16, QED 0.63
Compound (SMILES): COc1nn(C)c2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1C(=O)N(C)C2
InChIKey: WIMIQKULKCAFMS-LLVKDONJSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human EML4-fused ALK expressed in mouse NIH-3T3 cells assessed as phosphorylated ALK level after 1 hr by sandwich ELISA
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 411.44, ALogP 2.94, HBA 7, HBD 1, PSA 95.5, QED 0.66
Compound (SMILES): COc1nn(C)c2c1-c1cnc(N)c(n1)O[C@H](C)c1cc(F)ccc1C(=O)N(C)C2
InChIKey: ONGPJRHQODCQNJ-SNVBAGLBSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human EML4-fused ALK expressed in mouse NIH-3T3 cells assessed as phosphorylated ALK level after 1 hr by sandwich ELISA
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 412.43, ALogP 2.33, HBA 8, HBD 1, PSA 108.39, QED 0.65
Compound (SMILES): C[C@H]1Oc2cc(cnc2N)-c2cc(S(C)(=O)=O)ccc2CN(C)C(=O)c2ccc(F)cc21
InChIKey: OMIYERABHRFNAV-CYBMUJFWSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human EML4-fused ALK expressed in mouse NIH-3T3 cells assessed as phosphorylated ALK level after 1 hr by sandwich ELISA
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 455.51, ALogP 3.6, HBA 6, HBD 1, PSA 102.59, QED 0.6
Compound (SMILES): C[C@H]1Oc2nc(cnc2N)-c2cc(S(C)(=O)=O)ccc2CN(C)C(=O)c2ccc(F)cc21
InChIKey: YNONWHZLPLWALE-GFCCVEGCSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human EML4-fused ALK expressed in mouse NIH-3T3 cells assessed as phosphorylated ALK level after 1 hr by sandwich ELISA
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 456.5, ALogP 2.99, HBA 7, HBD 1, PSA 115.48, QED 0.6
Compound (SMILES): C[C@H]1Oc2cc(cnc2N)-c2c(C3CC3)nn(C)c2CN(C)C(=O)c2ccc(F)cc21
InChIKey: SBEYSILWLYDNSN-GFCCVEGCSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TRKB (unknown origin) by off-chip mobility shift assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 421.48, ALogP 3.81, HBA 6, HBD 1, PSA 86.27, QED 0.65
Compound (SMILES): C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21
InChIKey: IIXWYSCJSQVBQM-LLVKDONJSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TRKB (unknown origin) by off-chip mobility shift assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 406.42, ALogP 2.8, HBA 7, HBD 1, PSA 110.06, QED 0.61
Compound (SMILES): Cc1cnc2nc3c(n2c1)-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1C(=O)N(C)C3
InChIKey: LOLWMDGFTABZFN-CYBMUJFWSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TRKB (unknown origin) by off-chip mobility shift assay
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 432.46, ALogP 3.55, HBA 7, HBD 1, PSA 98.64, QED 0.46
Compound (SMILES): C[C@H]1Oc2nc(cnc2N)-c2c(nc3ccc(C#N)cn23)CN(C)C(=O)c2ccc(F)cc21
InChIKey: MOENETCLMCOREY-GFCCVEGCSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TRKB (unknown origin) by off-chip mobility shift assay
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 443.44, ALogP 3.11, HBA 8, HBD 1, PSA 122.43, QED 0.44
Compound (SMILES): c1ccc(Cn2c(-c3ccc(OC[C@H](C4CCNCC4)n4c(-c5ccccc5)nc5ccccc54)cc3)nc3ccccc32)cc1
InChIKey: LTZKEDSUXKTTTC-KXQOOQHDSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to His6-tagged PDEdelta (unknown origin) by isothermal titration calorimetry
Measurement: Kd = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 603.77, ALogP 8.39, HBA 6, HBD 1, PSA 56.9, QED 0.18
Compound (SMILES): CC12CC34CNCC35CC1(C)C(C)(C5)C2(C)C4.Cl
InChIKey: GVYCQVDWQQYUMF-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus
UniProt: P06821
Assay: Inhibition of amantadine-resistant Influenza A virus (A/udorn/72(H3N2)) M2 L26F mutant channel expressed in Xenopus oocyte plasma membrane incubated for 2 mins measured over 48 to 72 hrs by two-electrode voltage clamp method
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 231.38, ALogP 3.2, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): CC12CC34CN(C(=N)N)CC35CC1(C)C(C)(C5)C2(C)C4.Cl
InChIKey: JQEINJUYBJMTDJ-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus
UniProt: P06821
Assay: Inhibition of amantadine-resistant Influenza A virus (A/udorn/72(H3N2)) M2 L26F mutant channel expressed in Xenopus oocyte plasma membrane incubated for 2 mins measured over 48 to 72 hrs by two-electrode voltage clamp method
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 273.42, ALogP 2.81, HBA 1, HBD 2, PSA 53.11, QED 0.53
Compound (SMILES): CC(C)[C@@H]1NC(=O)c2csc(n2)-c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
InChIKey: RJAMNODUHLUDOA-YCBCECCRSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys(epsilon-acetyl)-AMC as substrate after 3 hrs by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 480.64, ALogP 2.83, HBA 9, HBD 3, PSA 110.28, QED 0.35
Compound (SMILES): CC(C)[C@H](NC(=O)c1csc(-c2cscn2)n1)C(=O)OC/C=C/CCS
InChIKey: HNIFYWWVJMCWFI-XGACYXMMSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys(epsilon-acetyl)-AMC as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 411.57, ALogP 3.44, HBA 8, HBD 2, PSA 81.18, QED 0.38
Compound (SMILES): Cc1nc(-c2nc(C(=O)N[C@H](C(=O)OC/C=C/CCS)C(C)C)cs2)cs1
InChIKey: WXGHNRYGLKBLCX-RGDDUWESSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys(epsilon-acetyl)-AMC as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 425.6, ALogP 3.75, HBA 8, HBD 2, PSA 81.18, QED 0.36
Compound (SMILES): CC(C)[C@H](NC(=O)c1csc(-c2cscn2)n1)C(=O)NCCCC(=O)NO
InChIKey: JUCCYZNRZWSEEO-ZDUSSCGKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Enzyme Assay: Enzyme activity of HDAC1,3 is determined using the substrate Ac-Lys-Tyr-Lys(Ac)-AMC while the enzyme activity of HDAC6 is assayed using the substrate Boc-lys(Ac)-AMC. The reaction is carried out in flat-bottom, 96-well, or 384-well microplates. After the substrate was deacetylated by HDACs, the product AMC which was obtained from hydrolysis by trypsin can generate fluorescence signal. Measurement is taken in using an multilabe plate reader a 355 nm excitation filter and a 460 nm emission filter. The initial rate of fluorescence should accurately reflect the rate of product formation and enzyme activity. Sample processing: The sample was dissolved in DMSO and kept at a low temperature. DMSO in the final system is limited under a low concentration which won't affect the enzyme activity.
Measurement: IC50 = 29451 nM (pChEMBL 4.53000020980835)
Descriptors: MW 411.51, ALogP 1.42, HBA 8, HBD 4, PSA 133.31, QED 0.28
Compound (SMILES): O=C(CCCCNC(=O)c1csc(-c2cscn2)n1)NO
InChIKey: WZTICOBESMFADK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys(epsilon-acetyl)-AMC as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 326.4, ALogP 1.67, HBA 7, HBD 3, PSA 104.21, QED 0.41
Compound (SMILES): Cc1nc(-c2nc(C(=O)NCCCCC(=O)NO)cs2)cs1
InChIKey: YHULCWIEZUPPSB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys(epsilon-acetyl)-AMC as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 340.43, ALogP 1.98, HBA 7, HBD 3, PSA 104.21, QED 0.41
Compound (SMILES): O=C(CCCCNC(=O)c1csc(-c2nccs2)n1)NO
InChIKey: ZFGHUXHZSKBOPL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys(epsilon-acetyl)-AMC as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 326.4, ALogP 1.67, HBA 7, HBD 3, PSA 104.21, QED 0.41
Compound (SMILES): CS(=O)(=O)NCCC(=O)N1CCC(c2cc(C(=O)N3CCC[C@H]4CCCC[C@H]43)cs2)CC1
InChIKey: MDAMEBPUQGGPMI-YLJYHZDGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11beta-HSD1 expressed in HEK293 cells
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 481.68, ALogP 3.19, HBA 5, HBD 1, PSA 86.79, QED 0.68
Compound (SMILES): CCCCOc1ccc(CC/C=C2\SC(=O)N(CCN)C2=O)cc1
InChIKey: MPZXLTZVPUSTFY-SOFYXZRVSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of human SphK2 using sphingosine as substrate in presence of [gamma-32P]ATP
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 348.47, ALogP 3.34, HBA 5, HBD 1, PSA 72.63, QED 0.55
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1c(O)cccc12
InChIKey: AAYPGQDBDMWPLH-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in human platelets by FLIPR assay in presence of 2-methylthio-ADP
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 568.64, ALogP 7.47, HBA 5, HBD 3, PSA 77.07, QED 0.3
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: IMZZWIWCQOUALL-RTNMLALUSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse melanocortin receptor 1 expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 2 hrs by cAMP AlphaScreen assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 711.82, ALogP 0.61, HBA 7, HBD 10, PSA 257.41, QED 0.04
Compound (SMILES): COc1cc(CC(=O)O)ccc1Oc1ccc2c(ccn2C)c1NS(=O)(=O)c1ccc(Cl)cc1Cl
InChIKey: LTUVCSMNZGLAPS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]-PGD2 from human DP receptor expressed in HEK293 cells in buffer solution with 0.5% bovine serum albumin by scintillation counting
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 535.41, ALogP 5.71, HBA 6, HBD 2, PSA 106.86, QED 0.3
Compound (SMILES): COc1cc(CC(=O)O)ccc1Oc1ccc2[nH]c(C3CC3)cc2c1NS(=O)(=O)c1ccc(Cl)cc1Cl
InChIKey: IWIQCOQSIIZLAR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]-PGD2 from human DP receptor expressed in HEK293 cells in buffer solution with 0.5% bovine serum albumin by scintillation counting
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 561.44, ALogP 6.58, HBA 5, HBD 3, PSA 117.72, QED 0.21
Compound (SMILES): COc1cc(CC(=O)O)ccc1Oc1ccc2[nH]c(CC(C)C)cc2c1NS(=O)(=O)c1ccc(Cl)cc1Cl
InChIKey: IMGRPMCGQQLJQW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]-PGD2 from human DP receptor expressed in HEK293 cells in buffer solution with 0.5% bovine serum albumin by scintillation counting
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 577.49, ALogP 6.9, HBA 5, HBD 3, PSA 117.72, QED 0.19
Compound (SMILES): CCCc1cc2c(NS(=O)(=O)c3ccc(Cl)cc3Cl)c(Oc3ccc(CC(=O)O)cc3OC)ccc2[nH]1
InChIKey: KUEQWQLAGLHEAJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]-PGD2 from human DP receptor expressed in HEK293 cells in buffer solution with 0.5% bovine serum albumin by scintillation counting
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 563.46, ALogP 6.66, HBA 5, HBD 3, PSA 117.72, QED 0.2
Compound (SMILES): COc1cc(CC(=O)O)ccc1Oc1ccc2c(cc(C)n2C)c1NS(=O)(=O)c1ccc(Cl)cc1Cl
InChIKey: YGYUHZBBVZHLKU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]-PGD2 from human DP receptor expressed in HEK293 cells in buffer solution with 0.5% bovine serum albumin by scintillation counting
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 549.43, ALogP 6.02, HBA 6, HBD 2, PSA 106.86, QED 0.28
Compound (SMILES): COc1cc(CC(=O)O)ccc1Oc1ccc2[nH]c(C#N)cc2c1NS(=O)(=O)c1ccc(Cl)cc1Cl
InChIKey: VTHNJTYEXNUZAR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]-PGD2 from human DP receptor expressed in HEK293 cells in buffer solution with 0.5% bovine serum albumin by scintillation counting
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 546.39, ALogP 5.58, HBA 6, HBD 3, PSA 141.51, QED 0.26
Compound (SMILES): COc1cc(CC(=O)O)ccc1Oc1ccc2c(c1NS(=O)(=O)c1ccc(Cl)cc1Cl)CC(=O)N2
InChIKey: CNXYOSDMOXCMQR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]-PGD2 from human DP receptor expressed in HEK293 cells in buffer solution with 0.5% bovine serum albumin by scintillation counting
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 537.38, ALogP 4.72, HBA 6, HBD 3, PSA 131.03, QED 0.38
Compound (SMILES): O=C(c1cccs1)N1CCc2cc(-c3cccnc3)ccc21
InChIKey: RJCSNAJNRRXMNQ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using deoxycorticosterone as substrate
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 306.39, ALogP 4.01, HBA 3, HBD 0, PSA 33.2, QED 0.72
Compound (SMILES): O=C(Cc1ccccc1)N1CCc2cc(-c3cccnc3)ccc21
InChIKey: CDMLOXJQTHQYGO-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using deoxycorticosterone as substrate
Measurement: IC50 = 1523 nM (pChEMBL 5.820000171661377)
Descriptors: MW 314.39, ALogP 3.88, HBA 2, HBD 0, PSA 33.2, QED 0.73
Compound (SMILES): CCC(=O)N1CCc2cc(-c3cncc4ccccc34)ccc21
InChIKey: KMPBWZLPWZAVKH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes after 2 to 45 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 302.38, ALogP 4.2, HBA 2, HBD 0, PSA 33.2, QED 0.71
Compound (SMILES): O=C(C1CC1)N1CCc2cc(-c3cncc4ccccc34)ccc21
InChIKey: ICZBOLDXWHXIOZ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using deoxycorticosterone as substrate
Measurement: IC50 = 3723 nM (pChEMBL 5.429999828338623)
Descriptors: MW 314.39, ALogP 4.2, HBA 2, HBD 0, PSA 33.2, QED 0.71
Compound (SMILES): CC(C)C(=O)N1CCc2cc(-c3cncc4ccccc34)ccc21
InChIKey: OJJHVWKBYLNWAS-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using deoxycorticosterone as substrate
Measurement: IC50 = 6093 nM (pChEMBL 5.210000038146973)
Descriptors: MW 316.4, ALogP 4.45, HBA 2, HBD 0, PSA 33.2, QED 0.7