lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[Se]CC[C@H](N)C(=O)O
InChIKey: RJFAYQIBOAGBLC-BYPYZUCNSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 196.11
Compound (SMILES): N#C[Se]Cc1ccc(C[Se]C#N)cc1
InChIKey: QFTBWTJGZHUOAW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin) expressed in Escherichia coli DH5alpha coexpressing human NADPH-P450 reductase using 7-Ethoxyresorufin as substrate up to 6 mins in presence of NADP+ by spectrofluorometric analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 314.11
Compound (SMILES): CCNC(=O)NCC(=O)N(C)c1ccc(Cl)c(COc2cccc3ccc(C)nc23)c1C#N
InChIKey: KTAARZWLIWWBTL-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of BK-induced (4x10E-8M) contraction of isolated guinea pig ileum (GPI)
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 465.94, ALogP 3.93, HBA 5, HBD 2, PSA 107.35, QED 0.55
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)NCCCCN)c3C#N)c2n1
InChIKey: ISROIASQKHGIJZ-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of BK-induced (4x10E-8M) contraction of isolated guinea pig ileum (GPI)
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 509.01, ALogP 3.65, HBA 6, HBD 3, PSA 133.37, QED 0.36
Compound (SMILES): CCCCC/C=C\CC(O)/C=C/c1cccc(CC(O)CCCCO)n1
InChIKey: JNBOAUIJLDEICX-HOVIKNKYSA-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 = 21727.3 nM (pChEMBL 4.659999847412109)
Descriptors: MW 361.53, ALogP 4.05, HBA 4, HBD 3, PSA 73.58, QED 0.35
Compound (SMILES): O=C(CCCCCCCS)Nc1ccccc1
InChIKey: VTVJPXWTXILBGK-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 251.4, ALogP 3.9, HBA 2, HBD 2, PSA 29.1, QED 0.53
Compound (SMILES): Cc1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4sc(-c5ccccc5)nc34)c2Cl)cc1
InChIKey: YSDDLTLTAQNBNP-OBGWFSINSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of BK-induced (4x10E-8M) contraction of isolated guinea pig ileum (GPI)
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 616.57, ALogP 7.95, HBA 5, HBD 1, PSA 71.53, QED 0.17
Compound (SMILES): FC(F)(F)C1Cc2ccc(Br)cc2CN1
InChIKey: PEEKNBLYJJEHJI-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibitory activity against human PNMT
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 280.09, ALogP 3.03, HBA 1, HBD 1, PSA 12.03, QED 0.77
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](CCCCN1C(=O)c2ccccc2C1=O)C(=O)O)C(=O)Nc1ccccc1
InChIKey: MTAVQVITWBDOLI-YPKYBTACSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2.
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 626.75, ALogP 4.67, HBA 6, HBD 4, PSA 144.91, QED 0.13
Compound (SMILES): Cc1cc(OCC(=O)O)cc(C)c1Cc1cc(C#Cc2ccccc2)c(O)c(C(C)C)c1
InChIKey: NSMJTCRIXMAXDP-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Half-maximum activation of human Thyroid hormone receptor beta 1 (hTRbeta1)
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 428.53, ALogP 5.59, HBA 3, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): Cc1cc(C)nc(Sc2cc(=O)c3c(O)cc(O)c(C4CCN(C)CC4O)c3o2)n1
InChIKey: SVSLKZGKLLNZJL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of Cyclin-dependent kinase 4-cyclin D1
Measurement: IC50 = 82500 nM (pChEMBL 4.079999923706055)
Descriptors: MW 429.5, ALogP 2.54, HBA 9, HBD 3, PSA 119.92, QED 0.54
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c(=O)cc(Sc4ccccc4)oc23)C(O)C1
InChIKey: FRPNTLUZPVREQA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of Cyclin-dependent kinase 4-cyclin D1
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 399.47, ALogP 3.14, HBA 7, HBD 3, PSA 94.14, QED 0.62
Compound (SMILES): O=C1CC2(CCC(O)C2)CC(=O)N1CCC(O)CN1CCN(c2nsc3ccccc23)CC1
InChIKey: FEPIVRHFKXOYNY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against rat 5-hydroxytryptamine 2 receptor in rat cerebral cortex tissue using [3H]spiperone as radioligand
Measurement: IC50 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 472.61, ALogP 1.85, HBA 8, HBD 2, PSA 97.21, QED 0.62
Compound (SMILES): O=C1CC2(CCC(O)C2)CC(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: OXWHAAOUFXSEQT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against rat 5-hydroxytryptamine 2 receptor in rat cerebral cortex tissue using [3H]spiperone as radioligand
Measurement: IC50 = 2.05 nM (pChEMBL 8.6899995803833)
Descriptors: MW 456.61, ALogP 2.88, HBA 7, HBD 1, PSA 76.98, QED 0.53
Compound (SMILES): Cc1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4sc(C)nc34)c2Cl)cc1
InChIKey: VUYAWMABHWBZIO-SDNWHVSQSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of BK-induced (4x10E-8M) contraction of isolated guinea pig ileum (GPI)
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 554.5, ALogP 6.59, HBA 5, HBD 1, PSA 71.53, QED 0.25
Compound (SMILES): Cc1cc(OCC(=O)O)cc(C)c1Cc1cc(C#Cc2ccc([N+](=O)[O-])cc2)c(O)c(C(C)C)c1
InChIKey: IXMROOKFPWGDGF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Half-maximum activation of human Thyroid hormone receptor beta 1 (hTRbeta1)
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 473.53, ALogP 5.49, HBA 5, HBD 2, PSA 109.9, QED 0.27
Compound (SMILES): C=C/C=C/C(=O)NCC(=O)N(C)c1ccc(Cl)c(COc2cccc3sc(C)nc23)c1Cl
InChIKey: RGYRXPGQPRYXCH-WEVVVXLNSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of BK-induced (4x10E-8M) contraction of isolated guinea pig ileum (GPI)
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 490.41, ALogP 5.31, HBA 5, HBD 1, PSA 71.53, QED 0.34
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](CCCNC(=O)Cc1ccccc1)C(=O)O)C(=O)Nc1ccccc1
InChIKey: DGFULAROBOKMBD-YPKYBTACSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2.
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 600.76, ALogP 4.34, HBA 5, HBD 5, PSA 136.63, QED 0.14
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](CCNC(=O)CCCc1ccccc1)C(=O)O)C(=O)Nc1ccccc1
InChIKey: CWZUIJLHNLMGLG-QAXCHELISA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2.
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 614.79, ALogP 4.73, HBA 5, HBD 5, PSA 136.63, QED 0.13
Compound (SMILES): O=C1CC2(CCCC2)C(O)C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: JFLFNSMJIVQGSO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against rat 5-hydroxytryptamine 2 receptor in rat cerebral cortex tissue using [3H]spiperone as radioligand
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 456.61, ALogP 2.88, HBA 7, HBD 1, PSA 76.98, QED 0.53
Compound (SMILES): O=C1CCC2(C1)CC(=O)N(CCCCN1CCN(c3nsc4ccccc34)CC1)C(=O)C2
InChIKey: VJBRVSZHSPYQNJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against rat 5-hydroxytryptamine 2 receptor in rat cerebral cortex tissue using [3H]spiperone as radioligand
Measurement: IC50 = 2.92 nM (pChEMBL 8.539999961853027)
Descriptors: MW 454.6, ALogP 3.09, HBA 7, HBD 0, PSA 73.82, QED 0.49
Compound (SMILES): Cc1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4scnc34)c2Cl)cc1
InChIKey: YVCCZTMYGONBGP-JLHYYAGUSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of BK-induced (4x10E-8M) contraction of isolated guinea pig ileum (GPI)
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 540.47, ALogP 6.28, HBA 5, HBD 1, PSA 71.53, QED 0.27
Compound (SMILES): CCC(=O)NCC1CCc2ccc(OC)cc21
InChIKey: FIZDNHSEMRVWSM-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Gallus gallus
UniProt: P51050
Assay: Binding affinity measured against Chicken brain melatonin receptor by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 233.31, ALogP 2.25, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): COc1cc2ccc(=O)oc2cc1OC
InChIKey: GUAFOGOEJLSQBT-UHFFFAOYSA-N
Target: Collagenase ColH (SINGLE PROTEIN), Hathewaya histolytica
UniProt: Q46085
Assay: Inhibition of Clostridium histolyticum CoLH using M MOCAcPro-Leu-Gly-Leu-A2pr-(DNP)Ala-Arg-NH2 as substrate incubated for 10 mins by fluorescence spectrophotometer analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 206.2, ALogP 1.81, HBA 4, HBD 0, PSA 48.67, QED 0.7
Compound (SMILES): CNc1cc(C)cc(C)n1
InChIKey: ZZJZYPNBSXHQQS-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: In vitro inhibition of human neuronal nitric oxide synthase.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 136.2, ALogP 1.74, HBA 2, HBD 1, PSA 24.92, QED 0.64
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@H](C(=O)OC)C(C)C
InChIKey: MJOXWVYKMFPFPL-FPBYMMTFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro concentration required to inhibit 50% activity of HIV protease was measured
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 861.05, ALogP -1.23, HBA 12, HBD 9, PSA 287.69, QED 0.05
Compound (SMILES): COC(=O)c1ccc(OCCCc2c[nH]cn2)cc1
InChIKey: FJGYPHFPDDDEGT-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Histamine H1-receptor activity on isolated guinea pig ileum
Measurement: Kd = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 260.29, ALogP 2.21, HBA 4, HBD 1, PSA 64.21, QED 0.64
Compound (SMILES): CC1CCCC(C(=O)O)N1C(=O)CCS
InChIKey: UHIOKYGCFGNNCU-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibitory activity against Angiotensin I converting enzyme (ACE) from rat cortex brain membrane
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 231.32, ALogP 1.16, HBA 3, HBD 2, PSA 57.61, QED 0.72
Compound (SMILES): COc1ccc(N(C)C(=O)CNC(=O)/C=C/c2ccc(NC(C)=O)nc2)c(SC)c1COc1cccc2ccc(C)nc12
InChIKey: LQLXUORFZSRSRP-LFIBNONCSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of BK-induced (4x10E-8M) contraction of isolated guinea pig ileum (GPI)
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 599.71, ALogP 5, HBA 8, HBD 2, PSA 122.75, QED 0.18
Compound (SMILES): N#Cc1ccc(C(=O)N2CCC3(CC2)N=C(N)c2c(F)ccc(F)c2N3)cn1
InChIKey: GIZYIOOBBUHOBS-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 382.37, ALogP 1.99, HBA 6, HBD 2, PSA 107.4, QED 0.78
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](CCCCCNC(=O)Cc1ccccc1)C(=O)O)C(=O)Nc1ccccc1
InChIKey: OLFNQERWBAAFKD-DSPMFFIESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2.
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 628.81, ALogP 5.12, HBA 5, HBD 5, PSA 136.63, QED 0.11
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](CCCCCNC(=O)c1ccccc1)C(=O)O)C(=O)Nc1ccccc1
InChIKey: KULPQNMXJAAJOM-QAXCHELISA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2.
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 614.79, ALogP 5.19, HBA 5, HBD 5, PSA 136.63, QED 0.12
Compound (SMILES): O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1ccncc1)C[C@H](O)CN1CCN(Cc2ccc(-c3ccccc3)o2)C[C@H]1C(=O)NCC(F)(F)F
InChIKey: LGMBHWQZEHFJOS-WZXFIOQESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity of compound against HIV-1 protease in HIV-1 (V-18C) strain
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 721.78, ALogP 3.73, HBA 9, HBD 4, PSA 140.4, QED 0.16
Compound (SMILES): O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1cccnc1)C[C@H](O)CN1CCN(CC2=CC3C=CSC3S2)C[C@H]1C(=O)NCC(F)(F)F
InChIKey: XJPWYIFOSHVNSZ-RMERSUQASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity of compound against HIV-1 protease in HIV-1 (V-18C) strain
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 719.85, ALogP 3.1, HBA 10, HBD 4, PSA 127.26, QED 0.26
Compound (SMILES): O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1ccncc1)C[C@H](O)CN1CCN(CC2=CC3C=CSC3S2)C[C@H]1C(=O)NCC(F)(F)F
InChIKey: RCVJADBDODGTDD-RMERSUQASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity of compound against HIV-1 protease in HIV-1 (V-18C) strain
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 719.85, ALogP 3.1, HBA 10, HBD 4, PSA 127.26, QED 0.26
Compound (SMILES): CC(C)(C)OC(=O)[C@@H]1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
InChIKey: UYYUHWSVKOGLPA-ASDGIDEWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding activity against HIV-1 Protease
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 582.7, ALogP 2.05, HBA 8, HBD 4, PSA 160.29, QED 0.26
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](CCCCN1Cc2ccccc2C1=O)C(=O)O)C(=O)Nc1ccccc1
InChIKey: XCJPWKHINIJNBZ-QAXCHELISA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2.
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 612.77, ALogP 5.03, HBA 5, HBD 4, PSA 127.84, QED 0.16
Compound (SMILES): CCOC(=O)N1CCC(Nc2cc(OC)ccn2)CC1
InChIKey: GCTVYNAQYNTXBH-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: In vitro inhibition of human neuronal nitric oxide synthase.
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 279.34, ALogP 2.12, HBA 5, HBD 1, PSA 63.69, QED 0.91
Compound (SMILES): CCOC(=O)N1CCC(Nc2ccccn2)CC1
InChIKey: LIKFZBWZGQWAMR-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: In vitro inhibition of human neuronal nitric oxide synthase.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 249.31, ALogP 2.11, HBA 4, HBD 1, PSA 54.46, QED 0.89
Compound (SMILES): CCCCP(=O)(O)CCCN
InChIKey: ONNMDRQRSGKZCN-UHFFFAOYSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: O75899
Assay: Antagonist activity at human recombinant GABAb 1b/2 receptor expressed in Xenopus laevis oocytes co-expressing GIRK1/4 assessed as inhibition of GABA-induced current by two electrode voltage clamp technique
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 179.2, ALogP 1.41, HBA 2, HBD 2, PSA 63.32, QED 0.61
Compound (SMILES): COc1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(SC)c(COc3cccc4ccc(C)nc34)c2SC)cc1
InChIKey: YMXBZVMREZEHOV-LDADJPATSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of BK-induced (4x10E-8M) contraction of isolated guinea pig ileum (GPI)
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 587.77, ALogP 6.37, HBA 7, HBD 1, PSA 80.76, QED 0.16
Compound (SMILES): CCCN(C)[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: NXAIKJLHJJDCAN-QJPTWQEYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of neuraminidase of influenza B
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 269.35, ALogP -0.06, HBA 4, HBD 3, PSA 95.66, QED 0.65
Compound (SMILES): CC(=O)N[C@H]1[C@H](N(C)C2CCCCC2)C=C(C(=O)O)C[C@@H]1N
InChIKey: CJRHXCLZYDLFTK-RRFJBIMHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of neuraminidase of influenza B
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 309.41, ALogP 0.87, HBA 4, HBD 3, PSA 95.66, QED 0.72
Compound (SMILES): CCC(CC)N(C)[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: SXSWDQYDUTZALK-BFHYXJOUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of neuraminidase of influenza B
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 297.4, ALogP 0.72, HBA 4, HBD 3, PSA 95.66, QED 0.67
Compound (SMILES): O=C(O)CCCCC(=O)O
InChIKey: WNLRTRBMVRJNCN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 146.14, ALogP 0.72, HBA 2, HBD 2, PSA 74.6, QED 0.56
Compound (SMILES): COc1c(N(C)C(=O)CNC(=O)/C=C/c2ccc(C(F)(F)F)cc2)ccc(SC)c1COc1cccc2ccc(C)nc12
InChIKey: CNQXHTZBJVYQCO-GZTJUZNOSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of BK-induced (4x10E-8M) contraction of isolated guinea pig ileum (GPI)
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 609.67, ALogP 6.66, HBA 6, HBD 1, PSA 80.76, QED 0.16
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)CCC3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: OGLPMQNZHVJQFI-NNFJYWIMSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against endothelin B receptor in porcine cerebellar tissue
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 506.69, ALogP 5.45, HBA 4, HBD 1, PSA 70.08, QED 0.41
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: DFPCVVZATIUBJZ-USOMCTOXSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity towards endothelin A receptor in prolactin secreting rat pituitary cells using [125I]ET1 as radioligand.
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 524.66, ALogP 4.74, HBA 6, HBD 1, PSA 88.54, QED 0.43
Compound (SMILES): O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1ccncc1)C[C@H](O)CN1CCN(Cc2cc3ccccc3o2)C[C@H]1C(=O)NCC(F)(F)F
InChIKey: DIVWCYHNQIMLLP-NKBKYVEPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity of compound against HIV-1 protease in HIV-1 (V-18C) strain
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 695.74, ALogP 3.21, HBA 9, HBD 4, PSA 140.4, QED 0.18
Compound (SMILES): O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1ccncc1)C[C@H](O)CN1CCN(Cc2cc3cccc(Cl)c3o2)C[C@H]1C(=O)NCC(F)(F)F
InChIKey: KQOVSEYTSQWNCB-CEWIDEQNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity of compound against HIV-1 protease in HIV-1 (V-18C) strain
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 730.18, ALogP 3.87, HBA 9, HBD 4, PSA 140.4, QED 0.17
Compound (SMILES): O=c1cc(-c2ccccc2)c2ccc(O)cc2o1
InChIKey: IVJMJRRORVMRJJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of hamster liver aldehyde dehydrogenase ALDH-2
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 238.24, ALogP 3.17, HBA 3, HBD 1, PSA 50.44, QED 0.66
Compound (SMILES): CCC(CC)C(=O)N[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: RUXBAAFLWYBMAI-YNEHKIRRSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringenes neuraminidase activity using 4-methylumbelliferyl-1-alpha-D-N-acetylneuramic acid sodium salt hydrate as substrate by fluorescence based assay
Measurement: IC50 = 3999.45 nM (pChEMBL 5.400000095367432)
Descriptors: MW 311.38, ALogP 0.15, HBA 4, HBD 4, PSA 121.52, QED 0.56
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](N)CC(C(=O)O)=C[C@H]1NC(=O)C(C)C
InChIKey: ZDYZHXUKXANZNA-HBNTYKKESA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of neuraminidase of influenza B
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 283.33, ALogP -0.63, HBA 4, HBD 4, PSA 121.52, QED 0.55
Compound (SMILES): CC(C)(C)OC(=O)[C@@H]1CCCN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
InChIKey: UYYUHWSVKOGLPA-CQJMVLFOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity of the Compound was tested against HIV protease enzyme.(value reported by Rich etal)
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 582.7, ALogP 2.05, HBA 8, HBD 4, PSA 160.29, QED 0.26
Compound (SMILES): CCCN(CCC)[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: MUAKAPZVYKVOTQ-BFHYXJOUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of neuraminidase of influenza B
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 297.4, ALogP 0.72, HBA 4, HBD 3, PSA 95.66, QED 0.64
Compound (SMILES): CCC(CC)N[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: DLUDMOWAEDKCDD-YNEHKIRRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase of influenza A
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 283.37, ALogP 0.38, HBA 4, HBD 4, PSA 104.45, QED 0.56
Compound (SMILES): CCCN[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: FNCJWVGYTHJBEJ-HBNTYKKESA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of neuraminidase of influenza B
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 255.32, ALogP -0.4, HBA 4, HBD 4, PSA 104.45, QED 0.53
Compound (SMILES): CCCn1c(=O)c2c(nc3cc(OC)ccn32)n(Cc2ccccc2)c1=O
InChIKey: ZOGPOQHYQBSBBL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed on CHO cell membranes after 2 hrs by scintillation spectrometry
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 364.41, ALogP 2.28, HBA 7, HBD 0, PSA 70.53, QED 0.54
Compound (SMILES): CCCn1c(=O)c2c(nc3cc(-c4ccccc4)ccn32)n(Cc2ccccc2)c1=O
InChIKey: PRAIDRDLWXIJJH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 410.48, ALogP 3.94, HBA 6, HBD 0, PSA 61.3, QED 0.44
Compound (SMILES): COC(=O)CCCCC(=O)NCC(=O)N(C)c1ccc(OC)c(COc2cccc3ccc(C)nc23)c1SC
InChIKey: DWSHMWJCXXOESP-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of BK-induced (4x10E-8M) contraction of isolated guinea pig ileum (GPI)
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 553.68, ALogP 4.67, HBA 8, HBD 1, PSA 107.06, QED 0.18
Compound (SMILES): Oc1nc2cc(Cl)c(Cl)cc2n2cnnc12
InChIKey: IESYTBDOVCIPKA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Displacement of [3H]glycine from glycine site on the NMDA receptor.
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 255.06, ALogP 2.29, HBA 5, HBD 1, PSA 63.31, QED 0.67
Compound (SMILES): CCCCN(CC)[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: XAOXVEKLSJSSHZ-BFHYXJOUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of neuraminidase of influenza B
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 297.4, ALogP 0.72, HBA 4, HBD 3, PSA 95.66, QED 0.64
Compound (SMILES): CCC/C(=N\O)c1ccc(OCCCc2c[nH]cn2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: BZOVIANTXWFNRZ-IZUXXJOMSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Histamine H1-receptor activity on isolated guinea pig ileum
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 287.36, ALogP 3.4, HBA 4, HBD 2, PSA 70.5, QED 0.34
Compound (SMILES): CCC(=O)N[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: VIPZFBVMNXXPOS-IQJOONFLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of neuraminidase of influenza B
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 269.3, ALogP -0.87, HBA 4, HBD 4, PSA 121.52, QED 0.53
Compound (SMILES): Oc1nc2cc(Cl)c(Cl)cc2n2ccnc12
InChIKey: INRPWJDBSCEMAX-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Displacement of [3H]glycine from glycine site on the NMDA receptor.
Measurement: Ki = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 254.08, ALogP 2.89, HBA 4, HBD 1, PSA 50.42, QED 0.67
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c(=O)cc(SC(C)(C)C)oc23)C(O)C1
InChIKey: IUCLAKBWNSRBAI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of Cyclin-dependent kinase 4-cyclin D1
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 379.48, ALogP 2.87, HBA 7, HBD 3, PSA 94.14, QED 0.69
Compound (SMILES): COc1ccc(N(C)C(=O)CNC(=O)/C=C/c2ccc(C(F)(F)F)cc2)c(Cl)c1COc1cccc2ccc(C)nc12
InChIKey: MBVMOWMEJWFOBO-MHWRWJLKSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of BK-induced (4x10E-8M) contraction of isolated guinea pig ileum (GPI)
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 598.02, ALogP 6.6, HBA 5, HBD 1, PSA 80.76, QED 0.22
Compound (SMILES): COc1c(N(C)C(=O)CNC(=O)/C=C/c2ccc(C(F)(F)F)cc2)ccc(Cl)c1COc1cccc2ccc(C)nc12
InChIKey: TTZDPFYXDMUHJE-MHWRWJLKSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of BK-induced (4x10E-8M) contraction of isolated guinea pig ileum (GPI)
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 598.02, ALogP 6.6, HBA 5, HBD 1, PSA 80.76, QED 0.22
Compound (SMILES): CCn1c(=O)c2c(nc3ccccn32)n(Cc2ccccc2)c1=O
InChIKey: YEHUFKUQNJXVNS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Ability to displace [125I]- AB-MECA from HEK 293 cell membrane expressing the human Adenosine A3 receptor
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 320.35, ALogP 1.88, HBA 6, HBD 0, PSA 61.3, QED 0.58
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccncc2)c1CN1CCCCC1
InChIKey: NPRZEIPPEOHGJW-KEBDBYFISA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Induced beta-casein protein expression in the CHO-hIR cell line
Measurement: EC50 = 4540 nM (pChEMBL 5.340000152587891)
Descriptors: MW 396.42, ALogP 0.38, HBA 11, HBD 2, PSA 153.24, QED 0.44
Compound (SMILES): N/C(=N\O)c1ccc(OCCCc2c[nH]cn2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: LNPNCACNLTVOPP-BTJKTKAUSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Histamine H1-receptor activity on isolated guinea pig ileum
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 260.3, ALogP 1.52, HBA 4, HBD 3, PSA 96.52, QED 0.24
Compound (SMILES): CO/N=C/c1ccc(OCCCc2c[nH]cn2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: IUFPANKLVNADJQ-DZJWKFROSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Histamine H1-receptor activity on isolated guinea pig ileum
Measurement: Kd > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 259.31, ALogP 2.4, HBA 4, HBD 1, PSA 59.5, QED 0.47
Compound (SMILES): CCCCC[C@H]1NC(=N)C[C@H]1C.Cl
InChIKey: UACZNFHCLLGRTD-VTLYIQCISA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory concentration against Inducible nitric oxide synthase (iNOS)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 168.28, ALogP 2.54, HBA 1, HBD 2, PSA 35.88, QED 0.62
Compound (SMILES): CC/C(=N\O)c1ccc(OCCCc2c[nH]cn2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: UVGATXJXMAWCTF-CYHTUJKUSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Histamine H1-receptor activity on isolated guinea pig ileum
Measurement: Kd = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 273.34, ALogP 3.01, HBA 4, HBD 2, PSA 70.5, QED 0.35
Compound (SMILES): C#CCn1c(=O)c2c(nc3ccccn32)n(Cc2ccccc2)c1=O
InChIKey: IEYFOMQJJXPYHX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Ability to displace [125I]- AB-MECA from HEK 293 cell membrane expressing the human Adenosine A3 receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 330.35, ALogP 1.49, HBA 6, HBD 0, PSA 61.3, QED 0.53
Compound (SMILES): C=CCn1c(=O)c2c(nc3ccccn32)n(Cc2ccccc2)c1=O
InChIKey: QZTNGJKCJJXWQM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Ability to displace [125I]- AB-MECA from HEK 293 cell membrane expressing the human Adenosine A3 receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 332.36, ALogP 2.05, HBA 6, HBD 0, PSA 61.3, QED 0.54
Compound (SMILES): NC(=O)c1ccc(OCCCc2c[nH]cn2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: CKKPGHMWDZQROE-BTJKTKAUSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Histamine H2-receptor activity on isolated spontaneously beating guinea pig atrium
Measurement: Kd > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 245.28, ALogP 1.52, HBA 3, HBD 2, PSA 81, QED 0.76
Compound (SMILES): C/C(=N\O)c1ccc(OCCCc2c[nH]cn2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: QLPPYHZHUGLJFB-WCVQRINPSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Histamine H1-receptor activity on isolated guinea pig ileum
Measurement: Kd = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 259.31, ALogP 2.62, HBA 4, HBD 2, PSA 70.5, QED 0.36
Compound (SMILES): NNC(=O)c1ccc(OCCCc2c[nH]cn2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: IDZNVFIKYZRBEZ-BTJKTKAUSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Histamine H2-receptor activity on isolated spontaneously beating guinea pig atrium
Measurement: Kd > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 260.3, ALogP 1.02, HBA 4, HBD 3, PSA 93.03, QED 0.31
Compound (SMILES): Cc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(F)(F)F)cc4)c3Cl)cccc2s1
InChIKey: ACAUQEGNMPUJPW-MDWZMJQESA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of BK-induced (4x10E-8M) contraction of isolated guinea pig ileum (GPI)
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 608.47, ALogP 7.3, HBA 5, HBD 1, PSA 71.53, QED 0.21
Compound (SMILES): Cn1c(N)nc(Cc2ccc3c(c2)OCO3)c1Cc1ccc2c(c1)OCO2
InChIKey: CHUHMZZQHYOKBF-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Displacement of [3H]LTB4 from LTB4 receptor expressed in human U937 cell membrane
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 365.39, ALogP 2.64, HBA 7, HBD 1, PSA 80.76, QED 0.77
Compound (SMILES): O=C(O)/C=C\C(=O)O.O=C(c1ccc(OCCCc2c[nH]cn2)cc1)N1CCCC1
InChIKey: LIDIDXWRVBKBCI-BTJKTKAUSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Histamine H2-receptor activity on isolated spontaneously beating guinea pig atrium
Measurement: Kd > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 299.37, ALogP 2.66, HBA 3, HBD 1, PSA 58.22, QED 0.83
Compound (SMILES): COc1cccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4sc(C)nc34)c2Cl)c1
InChIKey: AEFMWUUPZRPSMQ-JLHYYAGUSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of BK-induced (4x10E-8M) contraction of isolated guinea pig ileum (GPI)
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 570.5, ALogP 6.29, HBA 6, HBD 1, PSA 80.76, QED 0.24
Compound (SMILES): Fc1ccc(C2C3CCC(C[C@H]2c2ccc(F)cc2)N3)cc1
InChIKey: JUAYCSTYVACFDD-JRVPFXOQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at striatal nerve endings by serotonin transporter
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 299.36, ALogP 4.36, HBA 1, HBD 1, PSA 12.03, QED 0.87
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)NCCc2ccncc2)c1CN1CCCCC1
InChIKey: DRLORKBIDYIINM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Induced beta-casein protein expression in the CHO-hIR cell line
Measurement: EC50 = 57530 nM (pChEMBL 4.239999771118164)
Descriptors: MW 397.44, ALogP 0.59, HBA 10, HBD 2, PSA 140.88, QED 0.59
Compound (SMILES): CCO/N=C(/c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cccc3C)CC2)CC1
InChIKey: KFNRGFZWGOCXDB-QVTSOHHYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 540.55, ALogP 6.21, HBA 4, HBD 0, PSA 45.14, QED 0.32
Compound (SMILES): Nc1nonc1-n1nnc(-c2n[nH]c(-c3ccncc3)n2)c1CN1CCCCC1
InChIKey: YIBIAWNWSWZFSR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Induced beta-casein protein expression in the CHO-hIR cell line
Measurement: EC50 = 11050 nM (pChEMBL 4.960000038146973)
Descriptors: MW 393.42, ALogP 1.07, HBA 11, HBD 2, PSA 153.35, QED 0.5
Compound (SMILES): COc1cc(OCCCc2c[nH]cn2)ccc1/C(C)=N/O.O=C(O)/C=C\C(=O)O
InChIKey: IILPHTVBNROBAS-CISZNTJMSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Histamine H2-receptor activity on isolated spontaneously beating guinea pig atrium
Measurement: Kd > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 289.34, ALogP 2.63, HBA 5, HBD 2, PSA 79.73, QED 0.36
Compound (SMILES): CCCCCCOc1cc2c(cc1N(C)c1ncc(C(=O)O)cn1)C(C)(C)CCC2(C)C
InChIKey: JJUUTJCZMGZJDZ-UHFFFAOYSA-N
Target: RXR alpha/PPAR gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Competitive antagonist activity at human PPAR-gamma/RXRA expressed in African green monkey COS7 cells assessed as reduction in bexarotene-induced receptor activation by RXRE-dependent luciferase reporter gene assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 439.6, ALogP 6.25, HBA 5, HBD 1, PSA 75.55, QED 0.47
Compound (SMILES): Nc1ccnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: NVUDDRWKCUAERS-PNHWDRBUSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Binding affinity against calf intestine adenosine deaminase enzyme
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 266.26, ALogP -1.37, HBA 8, HBD 4, PSA 126.65, QED 0.53
Compound (SMILES): CN1c2ccc([N+](=O)[O-])cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: SXKPGYKPQPYJER-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Antagonist activity at RXRgamma expressed in african green monkey COS1 cells assessed as inhibition of LGD-1069-induced agonist activity
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 483.57, ALogP 6.89, HBA 5, HBD 1, PSA 96.04, QED 0.32
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(N(CC3CC3)c3ncc(C(=O)O)cn3)ccc21
InChIKey: IONNZWGEVFITGF-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Inhibition of RXRgamma (unknown origin)
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 379.5, ALogP 5.07, HBA 4, HBD 1, PSA 66.32, QED 0.79
Compound (SMILES): C/C(=N\O)c1ccc(OCCCc2c[nH]cn2)c(C)c1.O=C(O)/C=C\C(=O)O
InChIKey: LWJWESWNOAFPJV-YIAOHYOCSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Histamine H2-receptor activity on isolated spontaneously beating guinea pig atrium
Measurement: Kd = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 273.34, ALogP 2.93, HBA 4, HBD 2, PSA 70.5, QED 0.37
Compound (SMILES): C/C(=N\O)c1ccc(OCCCc2c[nH]cn2)cc1C
InChIKey: QMOIXXVAVNPZJY-LDADJPATSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Histamine H2-receptor activity on isolated spontaneously beating guinea pig atrium
Measurement: Kd = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 273.34, ALogP 2.93, HBA 4, HBD 2, PSA 70.5, QED 0.37
Compound (SMILES): CC(=O)SCC(C)C(=O)Nc1ccccc1
InChIKey: POOHUDYDBYYUQO-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibitory activity against Angiotensin I converting enzyme (ACE) from rat cortex brain membrane
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 237.32, ALogP 2.54, HBA 3, HBD 1, PSA 46.17, QED 0.87
Compound (SMILES): CC(=O)c1ccc(OCCCc2c[nH]cn2)cc1
InChIKey: FDJSGXRROVCWFT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Histamine H3 receptor antagonist activity in an assay with K+ evoked depolarization-induced release of [3H]-histamine from rat synaptosomes.
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 244.29, ALogP 2.62, HBA 3, HBD 1, PSA 54.98, QED 0.63
Compound (SMILES): Cc1nnc(C)n1N
InChIKey: MIIKMZAVLKMOFM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 112.14, ALogP -0.39, HBA 4, HBD 1, PSA 56.73, QED 0.46
Compound (SMILES): CO/N=C(/c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cccc3C)CC2)CC1
InChIKey: VCJCJIKWNXQAAJ-BXVZCJGGSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 526.52, ALogP 5.82, HBA 4, HBD 0, PSA 45.14, QED 0.36
Compound (SMILES): COc1ccn2c(c1)nc1c2c(=O)[nH]c(=O)n1Cc1ccccc1
InChIKey: HXWKNPQOEBPOOC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed on CHO cell membranes after 2 hrs by scintillation spectrometry
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 322.32, ALogP 1.39, HBA 6, HBD 1, PSA 81.39, QED 0.62
Compound (SMILES): O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1cccnc1)C[C@H](O)CN1CCN(Cc2cc3cccc(Cl)c3o2)C[C@H]1C(=O)NCC(F)(F)F
InChIKey: GBGNQOSPNHQALW-CEWIDEQNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human liver microsome Cytochrome P450 3A4
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 730.18, ALogP 3.87, HBA 9, HBD 4, PSA 140.4, QED 0.17
Compound (SMILES): CCC(=O)NCC1CCCc2ccc(OC)cc21
InChIKey: IITITOBMRLGGSI-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Gallus gallus
UniProt: P51050
Assay: Binding affinity measured against Chicken brain melatonin receptor by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 247.34, ALogP 2.64, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): O/N=C(/c1ccc(OCCCc2c[nH]cn2)cc1)C1CC1.O=C(O)/C=C\C(=O)O
InChIKey: BIIQQIRSOCKKOA-IZUXXJOMSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Histamine H1-receptor activity on isolated guinea pig ileum
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 285.35, ALogP 3.01, HBA 4, HBD 2, PSA 70.5, QED 0.36
Compound (SMILES): CCCCC/C(=N\O)c1ccc(OCCCc2c[nH]cn2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: XNRFVQLWNJQLSM-NEEYQBGOSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Histamine H1-receptor activity on isolated guinea pig ileum
Measurement: Kd = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 315.42, ALogP 4.18, HBA 4, HBD 2, PSA 70.5, QED 0.3
Compound (SMILES): CC(=N)NCCSCC[C@H](N)C(=O)O
InChIKey: MOLOJNHYNHBPCW-ZETCQYMHSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: In vitro inhibition of human neuronal nitric oxide synthase.
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 219.31, ALogP 0.11, HBA 4, HBD 4, PSA 99.2, QED 0.28
Compound (SMILES): CCCC1CCCCC/C(N)=N\1
InChIKey: BZENTSGGWFZIDS-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: In vitro inhibition of human neuronal nitric oxide synthase.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 168.28, ALogP 2.48, HBA 2, HBD 1, PSA 38.38, QED 0.68
Compound (SMILES): CCOC(=O)N1CCC(Nc2cc(C)ccn2)CC1
InChIKey: LNRMJBWADUSJTA-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: In vitro inhibition of human neuronal nitric oxide synthase.
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 263.34, ALogP 2.42, HBA 4, HBD 1, PSA 54.46, QED 0.91
Compound (SMILES): COc1ccnc(N)c1
InChIKey: QPHBCOSULYSASF-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: In vitro inhibition of human neuronal nitric oxide synthase.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 124.14, ALogP 0.67, HBA 3, HBD 1, PSA 48.14, QED 0.6
Compound (SMILES): CC(=O)N[C@H]1[C@H](N(C)CCc2ccccc2)C=C(C(=O)O)C[C@@H]1N
InChIKey: JGHGNWBFWJQGDZ-GVDBMIGSSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringenes neuraminidase activity using 4-methylumbelliferyl-1-alpha-D-N-acetylneuramic acid sodium salt hydrate as substrate by fluorescence based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 331.42, ALogP 0.78, HBA 4, HBD 3, PSA 95.66, QED 0.72
Compound (SMILES): O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1cccnc1)C[C@H](O)CN1CCN(Cc2cc3ccccc3o2)C[C@H]1C(=O)NCC(F)(F)F
InChIKey: LLRKKARNQCFJDO-NKBKYVEPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity of compound against HIV-1 protease in HIV-1 (V-18C) strain
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 695.74, ALogP 3.21, HBA 9, HBD 4, PSA 140.4, QED 0.18
Compound (SMILES): O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1ccccc1)C[C@H](O)CN1CCN(Cc2ccc(-c3ccncc3)o2)C[C@H]1C(=O)NCC(F)(F)F
InChIKey: LJMLRDFXBGZNOB-WZXFIOQESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease from PI-resistant HIV-1 (strain V-60C)
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 721.78, ALogP 3.73, HBA 9, HBD 4, PSA 140.4, QED 0.16
Compound (SMILES): CCCOc1c(N(C)C(=O)CNC(=O)/C=C/c2ccc(C(F)(F)F)cc2)ccc(OC)c1COc1cccc2ccc(C)nc12
InChIKey: QHVBUVLIEWZMCM-LDADJPATSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of BK-induced (4x10E-8M) contraction of isolated guinea pig ileum (GPI)
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 621.66, ALogP 6.73, HBA 6, HBD 1, PSA 89.99, QED 0.18
Compound (SMILES): c1ccc(CCCOc2ccc(-n3ccnc3)cc2)nc1
InChIKey: UGLPVHLKYTWQRV-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of cytochrome P450 2C19
Measurement: IC50 < 46 nM (pChEMBL 7.336999893188477)
Descriptors: MW 279.34, ALogP 3.28, HBA 4, HBD 0, PSA 39.94, QED 0.65
Compound (SMILES): CN(C)CCOc1ccc(-n2ccnc2)cc1
InChIKey: YXXLYPOJAQBHAQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of cytochrome P450 2C19
Measurement: IC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 231.3, ALogP 1.81, HBA 4, HBD 0, PSA 30.29, QED 0.79
Compound (SMILES): c1cn(-c2ccc(OCCN3CCOCC3)cc2)cn1
InChIKey: PXFGMZGVHWPLCC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of cytochrome P450 2C19
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 273.34, ALogP 1.58, HBA 5, HBD 0, PSA 39.52, QED 0.83
Compound (SMILES): c1cc(CCCOc2ccc(-n3ccnc3)cc2)ccn1
InChIKey: PFAUOLMRDJNYLJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of cytochrome P450 2C19
Measurement: IC50 < 46 nM (pChEMBL 7.336999893188477)
Descriptors: MW 279.34, ALogP 3.28, HBA 4, HBD 0, PSA 39.94, QED 0.65
Compound (SMILES): CCCCCCCCc1ccc(CC[C@@H](N)C[C@@H](O)P(=O)(O)O)cc1
InChIKey: PGLFYYYVMFEVNN-MOPGFXCFSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 4 expressed on CHO cell membranes
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 371.46, ALogP 3.74, HBA 3, HBD 4, PSA 103.78, QED 0.31
Compound (SMILES): c1cncc(CCCOc2ccc(-n3ccnc3)cc2)c1
InChIKey: GCRYIIOKZWQWIH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of cytochrome P450 2C19
Measurement: IC50 < 46 nM (pChEMBL 7.336999893188477)
Descriptors: MW 279.34, ALogP 3.28, HBA 4, HBD 0, PSA 39.94, QED 0.65
Compound (SMILES): CO/N=C(\C)c1ccc(OCCCc2c[nH]cn2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: FTBFNZJEVPWUMC-YIAOHYOCSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Histamine H2-receptor activity on isolated spontaneously beating guinea pig atrium
Measurement: Kd = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 273.34, ALogP 2.79, HBA 4, HBD 1, PSA 59.5, QED 0.48
Compound (SMILES): CCCC(CCC)C(=O)N[C@@H](CC(=O)OC)C(=O)N1CCCC1C(=O)N[C@H]1CCCN(C(=N)N)C1O
InChIKey: JCYOSRSLFRMEPO-TWTVVONZSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro inhibitory concentration required to inhibit human serine protease enzyme plasmin by 50%
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 510.64, ALogP 0.03, HBA 7, HBD 5, PSA 178.15, QED 0.15
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)C2CS[C@H]3CC[C@H](NS(=O)(=O)Cc4ccccc4)C(=O)N23)C1O
InChIKey: XYHQRSYCQQCWPT-ZXFMADEOSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro inhibitory concentration required to inhibit human serine protease enzyme plasmin by 50%
Measurement: IC50 = 923 nM (pChEMBL 6.039999961853027)
Descriptors: MW 510.64, ALogP -0.67, HBA 7, HBD 5, PSA 168.92, QED 0.25