lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Br.CCCN1CCN(c2ncc(CCN(C)CCCc3ccccc3)s2)CC1
InChIKey: YILFCTILVIWLHK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in guinea pig jejunum assessed as electrically evoked contractions
Measurement: Kd = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 386.61, ALogP 3.78, HBA 5, HBD 0, PSA 22.61, QED 0.62
Compound (SMILES): Br.CCCN1CCN(c2ncc(CCN(C)CCCCCc3ccccc3)s2)CC1
InChIKey: QFXWLKUYLGJSTM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in guinea pig jejunum assessed as electrically evoked contractions
Measurement: Kd = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 414.66, ALogP 4.56, HBA 5, HBD 0, PSA 22.61, QED 0.47
Compound (SMILES): COc1cc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)ccc1OCCN(C)C
InChIKey: SVMXCMXOKKBEET-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human cloned adenosine A1 receptor expressed in CHOK1 cells by scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 373.41, ALogP 0.58, HBA 8, HBD 1, PSA 94.38, QED 0.68
Compound (SMILES): CCN(CC)CCOc1ccc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1OC
InChIKey: BLIXJOMEXWRBCB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human cloned adenosine A1 receptor expressed in CHOK1 cells by scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 401.47, ALogP 1.36, HBA 8, HBD 1, PSA 94.38, QED 0.61
Compound (SMILES): COc1cc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)ccc1OCCN1CCCCC1
InChIKey: UDUDPDCSVFAFFL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human cloned adenosine A1 receptor expressed in CHOK1 cells by scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 413.48, ALogP 1.5, HBA 8, HBD 1, PSA 94.38, QED 0.66
Compound (SMILES): COc1ccc2c(c1)/C(=N/N1CC(=O)N(CCCCN3CCCCC3)C1=O)CCO2
InChIKey: BLMAEUFVWGPBQK-FCDQGJHFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Cavia porcellus
UniProt: O08703
Assay: Inhibition of ERG in guinea pig ventricular myocytes assessed as blockade of rapid delayed rectifier potassium current by whole cell patch-clamp technique
Measurement: IC50 = 7470 nM (pChEMBL 5.130000114440918)
Descriptors: MW 414.51, ALogP 2.71, HBA 6, HBD 0, PSA 74.68, QED 0.51
Compound (SMILES): CCOc1ccc2c(c1)/C(=N/N1CC(=O)N(CCCCN3CCCCC3)C1=O)CCO2
InChIKey: BPXSRCRJMMFZMM-HIXSDJFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Cavia porcellus
UniProt: O08703
Assay: Inhibition of ERG in guinea pig ventricular myocytes assessed as blockade of rapid delayed rectifier potassium current by whole cell patch-clamp technique
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 428.53, ALogP 3.1, HBA 6, HBD 0, PSA 74.68, QED 0.47
Compound (SMILES): CCCOc1ccc2c(c1)/C(=N/N1CC(=O)N(CCCCN3CCCCC3)C1=O)CCO2
InChIKey: CGWWYJGUSQNHBU-NJNXFGOHSA-N
Target: Potassium voltage-gated channel subfamily KQT member 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70344
Assay: Inhibition of KVLQT1/minK in guinea pig ventricular myocytes assessed as blockade of slow delayed rectifier potassium current by whole cell patch-clamp technique
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 442.56, ALogP 3.49, HBA 6, HBD 0, PSA 74.68, QED 0.43
Compound (SMILES): CCCCOc1ccc2c(c1)/C(=N/N1CC(=O)N(CCCCN3CCCCC3)C1=O)CCO2
InChIKey: QNGOGRWIZKPKHV-XTCLZLMSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Cavia porcellus
UniProt: O08703
Assay: Inhibition of ERG in guinea pig ventricular myocytes assessed as blockade of rapid delayed rectifier potassium current by whole cell patch-clamp technique
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 456.59, ALogP 3.88, HBA 6, HBD 0, PSA 74.68, QED 0.39
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H]([S+]([O-])Cc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: RZSYRRUMXADKCN-AKZNPFCJSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by stopped flow CO2 hydration assay
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 616.63, ALogP -0.75, HBA 15, HBD 1, PSA 228.36, QED 0.2
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)Cc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: BVMWXWLCRAKYDJ-ZQGJOIPISA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by stopped flow CO2 hydration assay
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 632.63, ALogP -1.09, HBA 16, HBD 1, PSA 239.44, QED 0.24
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](SCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: WEAYCSPHFSYTEA-YSFPZDHXSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by stopped flow CO2 hydration assay
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 600.63, ALogP 0.23, HBA 15, HBD 1, PSA 205.3, QED 0.29
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H]([S+]([O-])Cc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: RZSYRRUMXADKCN-YLRKEXAFSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by stopped flow CO2 hydration assay
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 616.63, ALogP -0.75, HBA 15, HBD 1, PSA 228.36, QED 0.2
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)Cc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: BVMWXWLCRAKYDJ-YSFPZDHXSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by stopped flow CO2 hydration assay
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 632.63, ALogP -1.09, HBA 16, HBD 1, PSA 239.44, QED 0.24
Compound (SMILES): O=C(NCc1ccc(-c2ccccc2)cc1)c1cc(=S)c(O)co1
InChIKey: FBFLGERGLQVEPE-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 catalytic domain by fluorescent substrate assay
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 337.4, ALogP 4.31, HBA 4, HBD 2, PSA 62.47, QED 0.7
Compound (SMILES): CC(C)C(NC(=O)c1ccccc1NC(=O)c1cc2ccccc2[nH]1)C(=O)O
InChIKey: LWXQAQCBSRALPS-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Displacement of [125I]BH-CCK8 from CCK1 receptor in Hartley guinea pig cerebral cortex
Measurement: IC50 = 27400 nM (pChEMBL 4.559999942779541)
Descriptors: MW 379.42, ALogP 3.26, HBA 3, HBD 4, PSA 111.29, QED 0.53
Compound (SMILES): O=C(NNc1ccccc1)c1cc2ccc(OCc3ccccc3)cc2oc1=O
InChIKey: OSWDDFNVOXEAGK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 386.41, ALogP 4.13, HBA 5, HBD 2, PSA 80.57, QED 0.38
Compound (SMILES): N#Cc1c(F)c(F)c(NC(=O)c2cc3ccc(OCc4ccc(F)cc4)cc3oc2=O)c(F)c1F
InChIKey: TWDNLHLTPOULJC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 486.35, ALogP 5.19, HBA 5, HBD 1, PSA 92.33, QED 0.24
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)N1CCCCC1
InChIKey: NVHDZUJODMCISU-IZZDOVSWSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) demethylation activity
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 317.3, ALogP 1.93, HBA 6, HBD 2, PSA 127.7, QED 0.29
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCS(N)(=O)=O)[nH]c3ccc([N+](=O)[O-])cc23)c1
InChIKey: UUEPOYYXFQQVJH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 L100I mutant
Measurement: IC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 480.52, ALogP 1.54, HBA 7, HBD 3, PSA 182.33, QED 0.34
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)CS(N)(=O)=O)[nH]c3ccc(Cl)cc23)c1
InChIKey: FKUXHXTYZGJMGB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 L100I mutant
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 484, ALogP 2.68, HBA 5, HBD 3, PSA 139.19, QED 0.49
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)CS(N)(=O)=O)[nH]c3ccc(Br)cc23)c1
InChIKey: MJLVOIVXLAWOLL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 L100I mutant
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 528.45, ALogP 2.79, HBA 5, HBD 3, PSA 139.19, QED 0.45
Compound (SMILES): NC[C@H](Cc1ccncc1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1
InChIKey: CYBHYLPLXYMGPJ-ZDUSSCGKSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 456.37, ALogP 3.75, HBA 5, HBD 3, PSA 96.69, QED 0.41
Compound (SMILES): COc1ccc(C[C@@H](CN)NC(=O)c2cc(Br)c(-c3ccnc4[nH]ccc34)s2)cc1
InChIKey: NFDAXVLLAADPOQ-AWEZNQCLSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 485.41, ALogP 4.36, HBA 5, HBD 3, PSA 93.03, QED 0.36
Compound (SMILES): NC[C@H](Cc1ccccc1F)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1
InChIKey: RPLOLSBTEYRLOE-ZDUSSCGKSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 473.37, ALogP 4.49, HBA 4, HBD 3, PSA 83.8, QED 0.39
Compound (SMILES): NC[C@H](Cc1cccc(F)c1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1
InChIKey: KEBMSGAJMPWLNS-AWEZNQCLSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 473.37, ALogP 4.49, HBA 4, HBD 3, PSA 83.8, QED 0.39
Compound (SMILES): NC[C@H](Cc1ccc(F)cc1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1
InChIKey: MVWYIUZSZIETFZ-AWEZNQCLSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 473.37, ALogP 4.49, HBA 4, HBD 3, PSA 83.8, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(CS[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn2)cc1
InChIKey: KXJZCUXKVOHUTN-QMIVOQANSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by stopped flow CO2 hydration assay
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 432.48, ALogP -2.05, HBA 11, HBD 5, PSA 181.02, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(C[S+]([O-])[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn2)cc1
InChIKey: ZEGZELDRYWOPRH-QJFGALSTSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by stopped flow CO2 hydration assay
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 448.48, ALogP -3.04, HBA 11, HBD 5, PSA 204.08, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(CS(=O)(=O)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn2)cc1
InChIKey: RZPFPVJFFHHVJK-QMIVOQANSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by stopped flow CO2 hydration assay
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 464.48, ALogP -3.37, HBA 12, HBD 5, PSA 215.16, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(CS[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)cc1
InChIKey: KXJZCUXKVOHUTN-FQKPHLNHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 432.48, ALogP -2.05, HBA 11, HBD 5, PSA 181.02, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(C[S+]([O-])[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)cc1
InChIKey: ZEGZELDRYWOPRH-ZGQBOVLHSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by stopped flow CO2 hydration assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 448.48, ALogP -3.04, HBA 11, HBD 5, PSA 204.08, QED 0.28
Compound (SMILES): Cc1ccc(C(=O)/C=C/c2ccccc2)cc1
InChIKey: SSXZWAYXQSKEMV-FMIVXFBMSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 assessed as fluorescence of resorufin
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 222.29, ALogP 3.89, HBA 1, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O
InChIKey: GXJABQQUPOEUTA-DOTOQJQBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 384.25
Compound (SMILES): c1ccc(COc2cncc(N3C[C@H]4CNC[C@H]4C3)c2)cc1
InChIKey: GYDLRVPDXNYOOH-IYBDPMFKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 295.39, ALogP 2.32, HBA 4, HBD 1, PSA 37.39, QED 0.94
Compound (SMILES): CC(C)Oc1cncc(N2C[C@H]3CNC[C@H]3C2)c1.O=C(O)/C=C/C(=O)O
InChIKey: OYALULUKAWLEFE-HPJNZGNTSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 247.34, ALogP 1.52, HBA 4, HBD 1, PSA 37.39, QED 0.88
Compound (SMILES): O=C(O)/C=C/C(=O)O.c1ncc(N2C[C@H]3CNC[C@H]3C2)cc1N1CCOCC1
InChIKey: TUWUBUQGFLRRTH-KJSAPPNASA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 274.37, ALogP 0.57, HBA 5, HBD 1, PSA 40.63, QED 0.85
Compound (SMILES): O=C(O)C(F)(F)F.c1ccc(-c2cncc(N3C[C@H]4CNC[C@H]4C3)c2)cc1
InChIKey: YLXVCKPALXOVRF-FAESNJTISA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 265.36, ALogP 2.4, HBA 3, HBD 1, PSA 28.16, QED 0.9
Compound (SMILES): COC(=O)C1=CO[C@@H](C)[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12
InChIKey: GRTOGORTSDXSFK-DLLGKBFGSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in CHOK1 cells incubated for 16 hrs followed by forskolin-stimulation and measured after 2 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.43, ALogP 3.18, HBA 4, HBD 1, PSA 54.56, QED 0.8
Compound (SMILES): C[C@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: ZEWFPWKROPWRKE-XUUWZHRGSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat liver lysosome alpha-glucosidase assessed as D-glucose release after 30 mins by Glucose B-test
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 177.2, ALogP -2.58, HBA 5, HBD 5, PSA 92.95, QED 0.3
Compound (SMILES): O/N=C/c1ccc(-c2ccc(O)cc2)cc1F
InChIKey: MTXLTZQHMBVGGI-OVCLIPMQSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescein-labeled estradiol from human recombinant ERbeta by fluorescence polarization assay
Measurement: IC50 = 32.3 nM (pChEMBL 7.489999771118164)
Descriptors: MW 231.23, ALogP 3.01, HBA 3, HBD 2, PSA 52.82, QED 0.47
Compound (SMILES): CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c1ccccc1)c1ccc(-c2ccc(O)cc2)cc1F
InChIKey: QSQRGPNATDSYJG-QQSVUBKYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescein-labeled estradiol from human recombinant ERbeta by fluorescence polarization assay
Measurement: IC50 = 2048 nM (pChEMBL 5.690000057220459)
Descriptors: MW 417.52, ALogP 6.5, HBA 2, HBD 2, PSA 49.33, QED 0.44
Compound (SMILES): CC(C)=CCc1ccc(-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)c(C(=O)Nc2ccc(C(=N)N)cc2)c1
InChIKey: WBPLJGAAZCZXSP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 12.98 nM (pChEMBL 7.889999866485596)
Descriptors: MW 526.64, ALogP 5.48, HBA 4, HBD 5, PSA 145.37, QED 0.13
Compound (SMILES): CC(C)CNC(=O)c1ccc(-c2ccc(/C=C/CO)cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1
InChIKey: RMVFYPMRRGCHJM-ONEGZZNKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 22.73 nM (pChEMBL 7.639999866485596)
Descriptors: MW 514.58, ALogP 3.98, HBA 5, HBD 6, PSA 165.6, QED 0.18
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N2CCCC2=O)c1C
InChIKey: XSDWSIBQQPTUOF-LMSSTIIKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D
Measurement: IC50 = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 582.67, ALogP 5.06, HBA 5, HBD 4, PSA 93.7, QED 0.24
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N2CCCC2=O)c1OC
InChIKey: GKNLPEWXTIMDRO-LBNVMWSVSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 598.67, ALogP 4.76, HBA 6, HBD 4, PSA 102.93, QED 0.23
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N2CCCCS2(=O)=O)c1C
InChIKey: GYMHELIUJKCORO-MFMCTBQISA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 632.75, ALogP 4.87, HBA 6, HBD 4, PSA 110.77, QED 0.23
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N2CCCCS2(=O)=O)c1OC
InChIKey: GDPXKICHFRFONP-LITSAYRRSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 648.75, ALogP 4.57, HBA 7, HBD 4, PSA 120, QED 0.21
Compound (SMILES): CCn1cnc2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cccc(C(F)(F)F)c3)cc21
InChIKey: JTMOMHWUYKYKBN-LBNVMWSVSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 593.65, ALogP 4.69, HBA 6, HBD 3, PSA 99.49, QED 0.23
Compound (SMILES): CCn1ccc2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cccc(C(F)(F)F)c3)cc21
InChIKey: BJAZGJCGTUFTCO-BHBYDHKZSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 8320 nM (pChEMBL 5.079999923706055)
Descriptors: MW 592.66, ALogP 5.3, HBA 5, HBD 3, PSA 86.6, QED 0.22
Compound (SMILES): CCc1c[nH]c2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cccc(C(F)(F)F)c3)cc12
InChIKey: MHUJDBRPTZFLGV-LMSSTIIKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D
Measurement: IC50 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 592.66, ALogP 5.37, HBA 4, HBD 4, PSA 97.46, QED 0.19
Compound (SMILES): CCn1ncc2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cccc(C(F)(F)F)c3)cc21
InChIKey: JWSLPJZVLFZEJV-LITSAYRRSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 6310 nM (pChEMBL 5.199999809265137)
Descriptors: MW 593.65, ALogP 4.69, HBA 6, HBD 3, PSA 99.49, QED 0.23
Compound (SMILES): CCn1nnc2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cccc(C(F)(F)F)c3)cc21
InChIKey: WJVIKTWKVRMSDW-RPLLCQBOSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 8910 nM (pChEMBL 5.050000190734863)
Descriptors: MW 594.64, ALogP 4.09, HBA 7, HBD 3, PSA 112.38, QED 0.24
Compound (SMILES): CCc1cn(C)c2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cccc(C(F)(F)F)c3)cc12
InChIKey: LETZXDGOOFGVHV-MFMCTBQISA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 606.69, ALogP 5.38, HBA 5, HBD 3, PSA 86.6, QED 0.21
Compound (SMILES): CCc1coc2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cccc(C(F)(F)F)c3)cc12
InChIKey: LXQLUGGTPKXSBK-LMSSTIIKSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 12590 nM (pChEMBL 4.900000095367432)
Descriptors: MW 593.65, ALogP 5.63, HBA 5, HBD 3, PSA 94.81, QED 0.21
Compound (SMILES): CCc1ccnc2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cccc(C(F)(F)F)c3)cc12
InChIKey: YDNCUOPJVVQEMT-MFMCTBQISA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 13180 nM (pChEMBL 4.880000114440918)
Descriptors: MW 604.67, ALogP 5.43, HBA 5, HBD 3, PSA 94.56, QED 0.21
Compound (SMILES): CCn1c(=O)[nH]c2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cccc(OC)c3)cc21
InChIKey: RQAUBIXATGJXNE-LBNVMWSVSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 23440 nM (pChEMBL 4.630000114440918)
Descriptors: MW 571.68, ALogP 2.98, HBA 7, HBD 4, PSA 128.69, QED 0.21
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2cccc(C(F)(F)F)c2)cc(N2CCCCS2(=O)=O)c1
InChIKey: LQKSXPXJHUCHMO-XZWHSSHBSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 646.78, ALogP 5.29, HBA 6, HBD 4, PSA 110.77, QED 0.21
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cncc(C#N)c2)cc(N2CCCCS2(=O)=O)c1
InChIKey: YNNNGZRXTAOFAM-URLMMPGGSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 7760 nM (pChEMBL 5.110000133514404)
Descriptors: MW 576.72, ALogP 2.81, HBA 8, HBD 4, PSA 147.45, QED 0.26
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: BQIQGKVCYJEMCK-QBCKSJLUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin-2 from delta opioid receptor in Wistar rat brain membrane
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 624.74, ALogP 2.06, HBA 6, HBD 6, PSA 183.64, QED 0.14
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN(C(=O)[C@@H](N)Cc2ccc(O)cc2)C1
InChIKey: BIERXFYJHDFLQZ-OSWHCFOWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin-2 from delta opioid receptor in Wistar rat brain membrane
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 624.74, ALogP 1.92, HBA 6, HBD 6, PSA 183.64, QED 0.14
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1CCN(C(=O)[C@@H](N)Cc2ccc(O)cc2)CC1
InChIKey: NLPFVHSFBAGUCS-ASVWTAOFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin-2 from delta opioid receptor in Wistar rat brain membrane
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 624.74, ALogP 1.92, HBA 6, HBD 6, PSA 183.64, QED 0.14
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C1
InChIKey: KQYPXJSQDNSMCF-FOLATPDUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin-2 from delta opioid receptor in Wistar rat brain membrane
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 652.8, ALogP 2.54, HBA 6, HBD 6, PSA 183.64, QED 0.14
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: LEKQQUFWURMAGM-DZUOILHNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin-2 from delta opioid receptor in Wistar rat brain membrane
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 585.71, ALogP 1.58, HBA 6, HBD 5, PSA 167.85, QED 0.22
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN(C(=O)[C@@H](N)Cc2ccc(O)cc2)C1
InChIKey: UBEPHAJMCADHJZ-ZIZDPRJYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin-2 from delta opioid receptor in Wistar rat brain membrane
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 585.71, ALogP 1.44, HBA 6, HBD 5, PSA 167.85, QED 0.22
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)N(C=O)C1CCN(C(=O)[C@@H](N)Cc2ccc(O)cc2)CC1
InChIKey: BFEPZXGWESGXTC-DTXPUJKBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin-2 from delta opioid receptor in Wistar rat brain membrane
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 585.71, ALogP 1.54, HBA 6, HBD 4, PSA 159.06, QED 0.22
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C1
InChIKey: XKMSQSCAHABXOM-DEGSFCBCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin-2 from delta opioid receptor in Wistar rat brain membrane
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 613.76, ALogP 2.06, HBA 6, HBD 5, PSA 167.85, QED 0.21
Compound (SMILES): Clc1ccccc1-c1nnc2sc(CCc3ccccc3)nn12
InChIKey: HKUPKSIPQYZAGG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 340.84, ALogP 4.29, HBA 5, HBD 0, PSA 43.08, QED 0.56
Compound (SMILES): CNc1nc(N)c(C(=O)C(C)(C)C)s1
InChIKey: XSDKNOYDEMFNSY-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 4565 nM (pChEMBL 5.340000152587891)
Descriptors: MW 213.31, ALogP 2, HBA 5, HBD 2, PSA 68.01, QED 0.74
Compound (SMILES): Cc1c(Cc2ccccc2)c(=O)oc2cc(O)cc(O)c12
InChIKey: UKYMHVBZOSPIOA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 282.3, ALogP 3.1, HBA 4, HBD 2, PSA 70.67, QED 0.71
Compound (SMILES): CN1C[C@@H]2CN(c3cncc(-c4ccccc4)c3)C[C@@H]2C1.O=C(O)/C=C/C(=O)O
InChIKey: VVHACNPTYPROIF-OVGDKJIOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 279.39, ALogP 2.75, HBA 3, HBD 0, PSA 19.37, QED 0.84
Compound (SMILES): O=C(O)C(F)(F)F.c1ccc(-c2ccc(N3C[C@H]4CNC[C@H]4C3)cn2)cc1
InChIKey: ABQUBNUKMFUKME-KBGJBQQCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 265.36, ALogP 2.4, HBA 3, HBD 1, PSA 28.16, QED 0.9
Compound (SMILES): C[N+]1(C)C[C@H]2CN(c3ccc(Cl)nc3)C[C@H]2C1.[I-]
InChIKey: BJIQILLXAFKVGI-NJJJQDLFSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 252.77, ALogP 1.88, HBA 2, HBD 0, PSA 16.13, QED 0.56
Compound (SMILES): O=C(O)C(F)(F)F.c1ccc(N2C[C@H]3CNC[C@H]3C2)nc1
InChIKey: KJPXDQQJFAECJA-JMVWIVNTSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 189.26, ALogP 0.74, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): C=C(CO)c1ccc(-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)c(C(=O)Nc2ccc(C(=N)N)cc2)c1
InChIKey: KTKCXWRXASRRSD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 514.58, ALogP 3.98, HBA 5, HBD 6, PSA 165.6, QED 0.18
Compound (SMILES): C=C(CCO)c1ccc(-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)c(C(=O)Nc2ccc(C(=N)N)cc2)c1
InChIKey: BUIUMQPEDCQMFD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 11.27 nM (pChEMBL 7.949999809265137)
Descriptors: MW 528.61, ALogP 4.37, HBA 5, HBD 6, PSA 165.6, QED 0.16
Compound (SMILES): c1ccc(CCc2nn3c(-c4ccncc4)nnc3s2)cc1
InChIKey: NMZPCHXMOCLPDB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 307.38, ALogP 3.03, HBA 6, HBD 0, PSA 55.97, QED 0.58
Compound (SMILES): COc1ccccc1-c1nnc(N)[nH]1
InChIKey: VPYFFIZLDRLOFQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 190.21, ALogP 1.06, HBA 4, HBD 2, PSA 76.82, QED 0.74
Compound (SMILES): CC(Nc1c[nH]c(=O)[nH]c1=O)c1ccccc1
InChIKey: PVIKSBZFUSEAMF-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 23860 nM (pChEMBL 4.619999885559082)
Descriptors: MW 231.25, ALogP 1.24, HBA 3, HBD 3, PSA 77.75, QED 0.74
Compound (SMILES): CNc1ncc(C#Cc2ccccc2)cn1
InChIKey: QYULUNXYZOOROK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 30.7 nM (pChEMBL 7.510000228881836)
Descriptors: MW 209.25, ALogP 1.92, HBA 3, HBD 1, PSA 37.81, QED 0.73
Compound (SMILES): Cc1cccc(C#Cc2ncccn2)c1
InChIKey: GHGMWMJKRGZKMW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at mGlu1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 194.24, ALogP 2.18, HBA 2, HBD 0, PSA 25.78, QED 0.6
Compound (SMILES): O=C(O)C(F)(F)F.c1cc(N2C[C@H]3CNC[C@H]3C2)ccn1
InChIKey: YXZVOAUUFJHHQB-JMVWIVNTSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 189.26, ALogP 0.74, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): O=C(O)C(F)(F)F.c1ccc(-c2ccc(N3C[C@H]4CNC[C@H]4C3)nc2)cc1
InChIKey: NMKDIOUDWUZSTM-FAESNJTISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 265.36, ALogP 2.4, HBA 3, HBD 1, PSA 28.16, QED 0.9
Compound (SMILES): CN1C[C@@H]2CN(c3ccc(-c4ccccc4)cn3)C[C@@H]2C1.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: PHVVZOUZVXDZHS-OKZTUQRJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 279.39, ALogP 2.75, HBA 3, HBD 0, PSA 19.37, QED 0.84
Compound (SMILES): O=C(O)C(F)(F)F.c1ccc(-c2ccc(N3C[C@H]4CNC[C@H]4C3)cc2)cc1
InChIKey: HFGLEOIPHFAAGV-OKZTUQRJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 264.37, ALogP 3.01, HBA 2, HBD 1, PSA 15.27, QED 0.9
Compound (SMILES): COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)c(OC)c3c1[C@H](C2)N(C)CC3
InChIKey: FUZMQNZACIFDBL-KYJUHHDHSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 652.79, ALogP 7.17, HBA 9, HBD 0, PSA 71.09, QED 0.22
Compound (SMILES): CC(C)CNC(=O)c1ccc(-c2ccc(C#CCCO)cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1
InChIKey: RPWMNCDNXZFZIK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 526.59, ALogP 3.71, HBA 5, HBD 6, PSA 165.6, QED 0.14
Compound (SMILES): CCCc1ccc(-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)c(C(=O)Nc2ccc(C(=N)N)cc2)c1
InChIKey: NDXKHAPOIIBQOC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 46.05 nM (pChEMBL 7.340000152587891)
Descriptors: MW 500.6, ALogP 4.93, HBA 4, HBD 5, PSA 145.37, QED 0.2
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N[C@H](Cc2cn(Cc3ccc(OC)cc3)c3ccccc23)C(=O)O)cc1
InChIKey: JUSNXCIZGYMOPC-HHHXNRCGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by FLIPR assay
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 532.62, ALogP 4.07, HBA 6, HBD 2, PSA 106.86, QED 0.28
Compound (SMILES): OCCNc1ncnc2[nH]cnc12
InChIKey: QFSMBOBIZVSDLV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 179.18, ALogP -0.24, HBA 5, HBD 3, PSA 86.72, QED 0.6
Compound (SMILES): O=C(O)C(F)(F)F.c1ccc(-c2ccc(N3C[C@H]4CNC[C@H]4C3)nn2)cc1
InChIKey: BTASEPMAZPXBOD-KAECKJJSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki = 5320 nM (pChEMBL 5.269999980926514)
Descriptors: MW 266.35, ALogP 1.8, HBA 4, HBD 1, PSA 41.05, QED 0.9
Compound (SMILES): CN1C[C@@H]2CN(c3ccc(-c4ccccc4)nn3)C[C@@H]2C1
InChIKey: GTMRUYCIJSNXGB-GASCZTMLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 280.38, ALogP 2.14, HBA 4, HBD 0, PSA 32.26, QED 0.84
Compound (SMILES): CCN1C[C@@H]2CN(c3ccc(-c4ccccc4)nn3)C[C@@H]2C1.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: UEDZYDRVYUUPIE-FAESNJTISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 294.4, ALogP 2.53, HBA 4, HBD 0, PSA 32.26, QED 0.87
Compound (SMILES): C[N+]1(C)C[C@H]2CN(c3ccc(-c4ccccc4)nn3)C[C@H]2C1.[I-]
InChIKey: QTGSYYACZZPPQD-FAESNJTISA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 295.41, ALogP 2.29, HBA 3, HBD 0, PSA 29.02, QED 0.8
Compound (SMILES): COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C.[Cl-]
InChIKey: MHXYWXHKLBMJKL-QBYKQQEBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity nicotinic acetylcholine receptor alpha-7 was evaluated by its ability to inhibit [3H]methyllycaconitine ([3H]-MLA) binding to rat brain membranes
Measurement: Ki = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 609.74, ALogP 6.7, HBA 7, HBD 2, PSA 80.62, QED 0.24
Compound (SMILES): CC(C)CNC(=O)c1ccc(-c2ccc(C(O)CO)cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1
InChIKey: PVBZWKGRSQGPPR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 518.57, ALogP 3, HBA 6, HBD 7, PSA 185.83, QED 0.16
Compound (SMILES): CC(C)CSc1n[nH]c(N)n1
InChIKey: QRRACGCDDYGSMN-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 172.26, ALogP 1.14, HBA 4, HBD 2, PSA 67.59, QED 0.67
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc3c(c1)[C@@H](CCC3)N1CC[C@@H](NCc3cncn3C2)C1=O
InChIKey: VWNBOOIWICWEPL-DNQXCXABSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of HDJ2 farnesylation in PSN-1 cells over 7 hr assay in the presence of 50% human serum
Measurement: EC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 439.52, ALogP 3.68, HBA 6, HBD 1, PSA 83.18, QED 0.58
Compound (SMILES): CN1C[C@@H]2CN(c3ccc(-c4cccc(-c5ccccc5)c4)nc3)C[C@@H]2C1.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: CEERZMPJDYYSSQ-WHXBIKBMSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 355.49, ALogP 4.41, HBA 3, HBD 0, PSA 19.37, QED 0.69
Compound (SMILES): Br.COC(=O)C1=CCCN(C)C1
InChIKey: AXOJRQLKMVSHHZ-UHFFFAOYSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPML3 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 155.2, ALogP 0.42, HBA 3, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): CC(C)CNC(=O)c1ccc(-c2ccc(-c3ccccc3)cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1
InChIKey: GVACGRWTTRFLEX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 11.82 nM (pChEMBL 7.929999828338623)
Descriptors: MW 534.62, ALogP 5.64, HBA 4, HBD 5, PSA 145.37, QED 0.14
Compound (SMILES): CC(C)CNC(=O)c1ccc(-c2ccc(-c3ccncc3)cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1
InChIKey: YGUNDOMQXJSNFY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 35.39 nM (pChEMBL 7.449999809265137)
Descriptors: MW 535.6, ALogP 5.04, HBA 5, HBD 5, PSA 158.26, QED 0.15
Compound (SMILES): CC(C)CNC(=O)c1ccc(-c2ccc(-c3cccnc3)cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1
InChIKey: QZHVHPIWETWGAQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 535.6, ALogP 5.04, HBA 5, HBD 5, PSA 158.26, QED 0.15
Compound (SMILES): Cc1c(C2=NC(=O)C(C)(C)N2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: YYOQFOPFAQBTMX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2R expressed in HEK293 cells
Measurement: IC50 = 486.9 nM (pChEMBL 6.309999942779541)
Descriptors: MW 461.78, ALogP 5.81, HBA 4, HBD 0, PSA 50.49, QED 0.49
Compound (SMILES): CCN1C(c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)=NC(=O)C1(C)C
InChIKey: CMTAWOLUHJMEIC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2R expressed in HEK293 cells
Measurement: IC50 = 1173.7 nM (pChEMBL 5.929999828338623)
Descriptors: MW 475.81, ALogP 6.2, HBA 4, HBD 0, PSA 50.49, QED 0.45
Compound (SMILES): COc1ccc(-c2ccc(N3C[C@H]4CN(C)C[C@H]4C3)nn2)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: VBLZFRIZOVOAOP-KBGJBQQCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 310.4, ALogP 2.15, HBA 5, HBD 0, PSA 41.49, QED 0.87
Compound (SMILES): CN1C[C@@H]2CN(c3ccc(-c4ccc(O)cc4)nn3)C[C@@H]2C1.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: VMIIBZFWBCYVPU-KAECKJJSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 296.37, ALogP 1.85, HBA 5, HBD 1, PSA 52.49, QED 0.92
Compound (SMILES): CC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@]2(CC=C(C)C)C(=O)[C@@]1(CC=C(C)C)C(=O)C(C(=O)c1ccc(O)c(O)c1)=C2O
InChIKey: QKKRBNPMUBNTPA-GHCWVHGPSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B by spectrofluorimetry
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 602.81, ALogP 9.06, HBA 6, HBD 3, PSA 111.9, QED 0.08
Compound (SMILES): CC(C)CNC(=O)c1ccc(-c2ccc(-c3cccs3)cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1
InChIKey: WZCKHEIOLVYNTQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 8.02 nM (pChEMBL 8.100000381469727)
Descriptors: MW 540.65, ALogP 5.7, HBA 5, HBD 5, PSA 145.37, QED 0.14
Compound (SMILES): CC(C)CNC(=O)c1ccc(-c2ccc(-c3ccsc3)cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1
InChIKey: OCNKSJHQWUSIRB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 540.65, ALogP 5.7, HBA 5, HBD 5, PSA 145.37, QED 0.14
Compound (SMILES): CC(C)CNC(=O)c1ccc(-c2ccc(-c3ccco3)cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1
InChIKey: BQDYQUZLQVWWMF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 524.58, ALogP 5.23, HBA 5, HBD 5, PSA 158.51, QED 0.15
Compound (SMILES): NC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN2CCCCC2)cc1)c1ccccc1
InChIKey: XZPCSXAQYZGHKR-QPLCGJKRSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGFR1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.56, ALogP 4.7, HBA 4, HBD 3, PSA 87.46, QED 0.47
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN(C)C(=O)N(C)C)cc1)c1ccccc1
InChIKey: DUZZUNRKDFGPSJ-IZHYLOQSSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 484.56, ALogP 4.52, HBA 5, HBD 2, PSA 90.98, QED 0.4
Compound (SMILES): CCCN1C(c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)=NC(=O)C1(C)C
InChIKey: WQUXRUMJZRILOM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2R expressed in HEK293 cells
Measurement: IC50 = 5510.1 nM (pChEMBL 5.260000228881836)
Descriptors: MW 489.83, ALogP 6.59, HBA 4, HBD 0, PSA 50.49, QED 0.41
Compound (SMILES): CCCCN1C(c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)=NC(=O)C1(C)C
InChIKey: JNFLGYVGKKWDGH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2R expressed in HEK293 cells
Measurement: IC50 = 4763.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 503.86, ALogP 6.98, HBA 4, HBD 0, PSA 50.49, QED 0.36