lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1cccc(C2(N3CC=CCC3)CCCCC2)c1
InChIKey: JJEDYKYAQOYJND-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Ability to displace [3H]TCP from PCP receptor in tissue homogenate preparation of fresh whole rat brain minus cerebellum.
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 257.38, ALogP 3.81, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): Cc1ccc(O)c2[nH]c(Cc3ccccc3)nc12
InChIKey: WDWFOAXVIPOWEZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of RBL-1 5-lipoxygenase; Value ranges from 0.4-2.2
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 238.29, ALogP 3.17, HBA 2, HBD 2, PSA 48.91, QED 0.72
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cc(OC)c(OC)cc2c(=O)n1-c1ccc(Cl)cc1
InChIKey: LMIOVWASPZQQJR-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibitory activity against canine lung Phosphodiesterase 5 (PDE5)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 539.97, ALogP 5.14, HBA 9, HBD 0, PSA 94.45, QED 0.28
Compound (SMILES): CCNS(=O)(=O)Oc1cc(C(C)(C)C)c(SC2=C(O)OC(CCc3ccc(N)cc3)(C(C)C)CC2=O)cc1C
InChIKey: DKMXEBZKRGKHRS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested in vitro for HIV protease (PR) binding affinity
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 576.78, ALogP 5.94, HBA 8, HBD 3, PSA 127.95, QED 0.3
Compound (SMILES): CCNS(=O)(=O)Oc1cc(C(C)(C)C)c(SC2=C(O)OC(CCc3ccc(O)cc3)(c3ccccc3)CC2=O)cc1C
InChIKey: NYQHZPQOGYQTED-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested in vitro for HIV protease (PR) binding affinity
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 611.78, ALogP 6.57, HBA 8, HBD 3, PSA 122.16, QED 0.24
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccc(O)cc3)(C3CCCCC3)CC2=O)c(C(C)(C)C)cc1OS(=O)(=O)N1CCN(C)CC1
InChIKey: OOAOKGJVLLTDTF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested in vitro for HIV protease (PR) binding affinity
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 672.91, ALogP 6.63, HBA 9, HBD 2, PSA 116.61, QED 0.3
Compound (SMILES): Cc1ccccc1CN(Cc1ccccc1)c1cccc(NS(C)(=O)=O)c1C
InChIKey: AHANXDAYKXJBKN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity against human Glucocorticoid receptor (GR) using [3H]dexamethasone as radioligand
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 394.54, ALogP 4.88, HBA 3, HBD 1, PSA 49.41, QED 0.62
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccccc1C#N
InChIKey: LTPXRZMBOFQRSK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity against human Glucocorticoid receptor (GR) using [3H]dexamethasone as radioligand
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 405.52, ALogP 4.45, HBA 4, HBD 1, PSA 73.2, QED 0.63
Compound (SMILES): CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCC(=O)OC)CC1
InChIKey: ZTVQQQVZCWLTDF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat brain mu opioid receptor incubated for 60 mins by microbeta scintillation counting method
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 376.45, ALogP 2, HBA 6, HBD 0, PSA 76.15, QED 0.68
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1cccc(F)c1
InChIKey: VGHRHXPQBUFGBY-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity against human Glucocorticoid receptor (GR) using [3H]dexamethasone as radioligand
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 398.5, ALogP 4.71, HBA 3, HBD 1, PSA 49.41, QED 0.63
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccccc1C(F)(F)F
InChIKey: VZTDOZJCXNBUJY-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity against human Glucocorticoid receptor (GR) using [3H]dexamethasone as radioligand
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 448.51, ALogP 5.59, HBA 3, HBD 1, PSA 49.41, QED 0.51
Compound (SMILES): COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2c2cccnc2)C(=O)O)cc1
InChIKey: GMZQXSJOGNIVAK-VXKWHMMOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of [125I]VCAM-Ig binding to human integrin alpha4-beta1 (VLA-4) of Jurkat cells
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 475.55, ALogP 3.55, HBA 6, HBD 2, PSA 100.99, QED 0.49
Compound (SMILES): COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2c2ccc([N+](=O)[O-])cc2)C(=O)O)cc1
InChIKey: AAQGLFLATBVJPM-GOTSBHOMSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of [125I]VCAM-Ig binding to human integrin alpha4-beta1 (VLA-4) of Jurkat cells
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 519.55, ALogP 4.06, HBA 7, HBD 2, PSA 131.24, QED 0.3
Compound (SMILES): C1=CCN(C2(c3cccc(OCc4ccccc4)c3)CCCCC2)CC1
InChIKey: PRAIJMWHKOVTIE-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Ability to displace [3H]TCP from PCP receptor in tissue homogenate preparation of fresh whole rat brain minus cerebellum.
Measurement: Ki = 733 nM (pChEMBL 6.130000114440918)
Descriptors: MW 347.5, ALogP 5.69, HBA 2, HBD 0, PSA 12.47, QED 0.64
Compound (SMILES): C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(C(C)(C)C)S(=O)(=O)[C@H]12.[K+]
InChIKey: IFRDZCGKEBQPLF-KYNBSPCLSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Compound was evaluated for beta-lactamase inhibition activity of Enterobacter cloacae after 15 min of pre-incubation with the enzyme at 37 degree C
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 303.34, ALogP -0.08, HBA 5, HBD 2, PSA 111.98, QED 0.69
Compound (SMILES): C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(C(C)(C)C)S[C@H]12.[K+]
InChIKey: CCDCCJNIFUQTRB-KYNBSPCLSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Compound was evaluated for beta-lactamase inhibition activity of Enterobacter cloacae after 15 min of pre-incubation with the enzyme at 37 degree C
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 271.34, ALogP 1.24, HBA 4, HBD 2, PSA 77.84, QED 0.74
Compound (SMILES): Sc1nc2cc(Cl)ccc2[nH]1
InChIKey: ZZIHEYOZBRPWMB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 184.65, ALogP 2.5, HBA 2, HBD 2, PSA 28.68, QED 0.61
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCCc3ccccn3)cc2c(=O)n1-c1ccc(N)cc1
InChIKey: WVEJYIOIISSSGG-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibitory activity against canine lung Phosphodiesterase 5 (PDE5)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 581.63, ALogP 5.07, HBA 10, HBD 1, PSA 124.13, QED 0.18
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccc(N)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1OS(=O)(=O)N1CCN(C)CC1
InChIKey: QKQPFTRYAVOMKN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested in vitro for HIV protease (PR) binding affinity
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 631.86, ALogP 5.58, HBA 9, HBD 2, PSA 122.4, QED 0.34
Compound (SMILES): c1ccc2[nH]cnc2c1
InChIKey: HYZJCKYKOHLVJF-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of recombinant human PHD3 expressed in Escherichia coli using HIF19 peptide as substrate by fluorescence emission spectroscopy
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 118.14, ALogP 1.56, HBA 1, HBD 1, PSA 28.68, QED 0.56
Compound (SMILES): Sc1nc2ccccc2[nH]1
InChIKey: YHMYGUUIMTVXNW-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 150.21, ALogP 1.85, HBA 2, HBD 2, PSA 28.68, QED 0.55
Compound (SMILES): NC(=O)c1cncc(N2CCCNCC2)c1
InChIKey: VBHJNDXDBMNCHU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 220.28, ALogP -0.02, HBA 4, HBD 2, PSA 71.25, QED 0.73
Compound (SMILES): CCN(CC)CCCCC(O)(c1ccccc1)c1ccccc1
InChIKey: JKEDFZXWIAOGGJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for Sigma receptor type 1,using [3H](+)-pentazocine as radioligand
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 311.47, ALogP 4.43, HBA 2, HBD 1, PSA 23.47, QED 0.69
Compound (SMILES): COc1cccc(OC)c1-c1ccc(CC(NC(=O)C2(c3ccccc3)CCCC2)C(=O)O)cc1
InChIKey: LPTLKRBMBJHFHY-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of [125I]VCAM-Ig binding to human integrin alpha4-beta1 (VLA-4) of Jurkat cells
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 473.57, ALogP 4.99, HBA 4, HBD 2, PSA 84.86, QED 0.46
Compound (SMILES): N=C(N)c1ccc(O)c(/C=C/CNC(=O)c2ccc(-c3ccccc3)cc2)c1
InChIKey: NLUXMDNTONFBKR-QPJJXVBHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of coagulation factor Xa.
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 371.44, ALogP 3.79, HBA 3, HBD 4, PSA 99.2, QED 0.39
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccccc1Br
InChIKey: HBTBDMMDKNMJNN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity against human Glucocorticoid receptor (GR) using [3H]dexamethasone as radioligand
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 459.41, ALogP 5.34, HBA 3, HBD 1, PSA 49.41, QED 0.52
Compound (SMILES): COc1cccc(C2(N3CC=CCC3)CCCCC2)c1
InChIKey: GEROUNQRWVLTGA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Ability to displace [3H]TCP from PCP receptor in tissue homogenate preparation of fresh whole rat brain minus cerebellum.
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 271.4, ALogP 4.12, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): COc1cc(OC)cc(C2(N3CC=CCC3)CCCCC2)c1
InChIKey: BJXVQWYJSZNULG-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Ability to displace [3H]TCP from PCP receptor in tissue homogenate preparation of fresh whole rat brain minus cerebellum.
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 301.43, ALogP 4.13, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): C1=CCN(C2(c3cccs3)CCCCC2)CC1
InChIKey: NDTNWLZCHFUWIS-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Ability to displace [3H]TCP from PCP receptor in tissue homogenate preparation of fresh whole rat brain minus cerebellum.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 247.41, ALogP 4.17, HBA 2, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2c2cnccn2)C(=O)O)cc1
InChIKey: MGAGDDCVRPUJAS-PMACEKPBSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of [125I]VCAM-Ig binding to human integrin alpha4-beta1 (VLA-4) of Jurkat cells
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 476.53, ALogP 2.94, HBA 7, HBD 2, PSA 113.88, QED 0.48
Compound (SMILES): CC(C)(C)NC(=O)N(CC(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C1CCCCC1
InChIKey: AXYPLAIABYULIK-ZLBDCPSSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: IC50 = 29.04 nM (pChEMBL 7.539999961853027)
Descriptors: MW 609.77, ALogP 3.39, HBA 6, HBD 5, PSA 163.09, QED 0.23
Compound (SMILES): N=C(N)c1ccc(O)c(CCCNC(=O)c2ccc(-c3ccccc3)cc2)c1
InChIKey: GBACMSZQIAIZHL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of coagulation factor Xa.
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 373.46, ALogP 3.71, HBA 3, HBD 4, PSA 99.2, QED 0.29
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCCCc2cc(C(=N)N)ccc2O)cc1
InChIKey: HNUUJAYPVLTYDD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of coagulation factor Xa.
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 353.47, ALogP 3.34, HBA 3, HBD 4, PSA 99.2, QED 0.36
Compound (SMILES): Nc1nc(N)c(N=O)c(OCc2ccccc2)n1
InChIKey: MBQPVHNJEDDVCF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human Cyclin-dependent kinase 2 cyclin A3 at 12.5 uM ATP
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 245.24, ALogP 1.62, HBA 7, HBD 2, PSA 116.48, QED 0.79
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(Br)cc2)CC1
InChIKey: ZGEMRFRKWCDFJH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards Chinese hamster ovary cells transfected with human D3 receptor using [3H]spiperone
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 446.39, ALogP 3.79, HBA 4, HBD 1, PSA 44.81, QED 0.63
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)CC1
InChIKey: CWADTSDGYTVLDK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards Chinese hamster ovary cells transfected with human D3 receptor using [3H]spiperone
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 521.68, ALogP 4.1, HBA 6, HBD 1, PSA 78.95, QED 0.4
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccc(N)cc3)cc2)CC1
InChIKey: YECOTWMMKZQQAE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards Chinese hamster ovary cells transfected with human D3 receptor using [3H]spiperone
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 458.61, ALogP 4.28, HBA 5, HBD 2, PSA 70.83, QED 0.37
Compound (SMILES): Cc1ccc(Cc2nc3c(C)ccc(O)c3[nH]2)cc1
InChIKey: LIUQCTSOMKELLL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of RBL-1 5-lipoxygenase; Value ranges from 2.46-2.63
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 252.32, ALogP 3.48, HBA 2, HBD 2, PSA 48.91, QED 0.73
Compound (SMILES): Cc1cc(C(C)(C)C)c(O)c2[nH]c(Cc3ccccc3)nc12
InChIKey: APAGDABMBXHTAG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of RBL-1 5-lipoxygenase; Value ranges from 1.1-1.6
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 294.4, ALogP 4.47, HBA 2, HBD 2, PSA 48.91, QED 0.73
Compound (SMILES): Nc1nc(N)c(N=O)c(OCC2CC=CCC2)n1
InChIKey: NKGXQWJEWPRLRO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human Cyclin-dependent kinase 2 cyclin A3 at 12.5 uM ATP
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 249.27, ALogP 1.77, HBA 7, HBD 2, PSA 116.48, QED 0.62
Compound (SMILES): Nc1cc(OCC2CCCCC2)nc(N)n1
InChIKey: HFTATNPBYYGATN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2 enzyme from starfish oocytes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 222.29, ALogP 1.6, HBA 5, HBD 2, PSA 87.05, QED 0.81
Compound (SMILES): NCc1nc2cc(NC(=O)c3ccccc3OCc3ccccc3)ccc2[nH]1
InChIKey: UQFUGRDEFSIYQL-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Mus musculus
UniProt: P41245
Assay: Inhibitory concentration was determined against murine gelatinase B
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 372.43, ALogP 3.85, HBA 4, HBD 3, PSA 93.03, QED 0.48
Compound (SMILES): N=C(N)c1ccc(O)c(/C=C/CNC(=O)c2cc3nnc(O)cc3s2)c1
InChIKey: CJTFSCISEKIFOH-OWOJBTEDSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of coagulation factor Xa.
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 369.41, ALogP 1.83, HBA 7, HBD 5, PSA 145.21, QED 0.34
Compound (SMILES): N=C(N)c1ccc(O)c(/C=C/CNC(=O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: OWCFGTJTGQWVEG-ONEGZZNKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of coagulation factor Xa.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 450.52, ALogP 2.43, HBA 5, HBD 5, PSA 159.36, QED 0.28
Compound (SMILES): N=C(N)c1ccc(O)c(/C=C/CNC(=O)c2ccc(-c3cccc(S(N)(=O)=O)c3)cc2)c1
InChIKey: SKMHREAGHLYUFM-DUXPYHPUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of coagulation factor Xa.
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 450.52, ALogP 2.43, HBA 5, HBD 5, PSA 159.36, QED 0.28
Compound (SMILES): CN1C(=O)c2[nH]c(Cc3ncc[nH]3)nc2N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: KMYOXGWXJSPRMG-BDAKNGLRSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Evaluated for inhibitory activity against Phosphodiesterase 5 (PDE5) purified from bovine lung
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 311.35, ALogP 0.91, HBA 5, HBD 2, PSA 93.27, QED 0.86
Compound (SMILES): N=C(N)c1ccc(O)c(CCCNC(=O)c2ccc(-c3ncc[nH]3)cc2)c1
InChIKey: YDNUAHWJIIYVHQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of coagulation factor Xa.
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 363.42, ALogP 2.43, HBA 4, HBD 5, PSA 127.88, QED 0.25
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cc(OC)c(OC)cc2c(=O)n1N1CCOCC1
InChIKey: WIITZQRUEWOPDN-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibitory activity against canine lung Phosphodiesterase 5 (PDE5)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 514.53, ALogP 2.47, HBA 11, HBD 0, PSA 106.92, QED 0.42
Compound (SMILES): CC1CCN(CCCC=C(c2ccccc2)c2ccccc2)CC1
InChIKey: YTJQPENFLUNWNW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for Sigma receptor type 1,using [3H](+)-pentazocine as radioligand
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 319.49, ALogP 5.63, HBA 1, HBD 0, PSA 3.24, QED 0.62
Compound (SMILES): CCc1nc2c(C)cc(C)nn2c1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: OXXYDYCOXYBBLP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro binding affinity evaluated by its ability to displace the specific binding ligand 125I-SAR1, Ile8-AII from Angiotensin II receptor, type 1 in rabbit aorta membrane
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 524.65, ALogP 5.29, HBA 6, HBD 1, PSA 93.43, QED 0.31
Compound (SMILES): Clc1ccc(CN2CC=C(c3nc4ccccc4[nH]3)CC2)cc1
InChIKey: LVNLYIFCFLRMMH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor in CHO cells
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 323.83, ALogP 4.51, HBA 2, HBD 1, PSA 31.92, QED 0.77
Compound (SMILES): CCc1nc2c(C)cc(C)nn2c1Cc1ccc(-c2ccccc2NS(=O)(=O)C(F)(F)F)cc1
InChIKey: VHALJWKLWUBMSM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro binding affinity evaluated by its ability to displace the specific binding ligand 125I-SAR1, Ile8-AII from Angiotensin II receptor, type 1 in rabbit aorta membrane
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 488.54, ALogP 5.43, HBA 5, HBD 1, PSA 76.36, QED 0.39
Compound (SMILES): CCc1nc2c(C)cc(C)nn2c1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: ROUFBOJBHYIEPP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro binding affinity evaluated by its ability to displace the specific binding ligand 125I-SAR1, Ile8-AII from Angiotensin II receptor, type 1 in rabbit aorta membrane
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 385.47, ALogP 4.86, HBA 4, HBD 1, PSA 67.49, QED 0.53
Compound (SMILES): CCNS(=O)(=O)Oc1cc(C(C)(C)C)c(SC2=C(O)OC(C)(CCc3ccc(O)cc3)CC2=O)cc1C
InChIKey: DZYXNMHXSMLOQR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested in vitro for HIV protease (PR) binding affinity
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 549.71, ALogP 5.43, HBA 8, HBD 3, PSA 122.16, QED 0.38
Compound (SMILES): NCc1nc2cc(NCc3ccc(OCc4ccccc4)cc3)ccc2[nH]1
InChIKey: IVGXSTJPWGCWAR-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Mus musculus
UniProt: P41245
Assay: Inhibitory concentration was determined against murine gelatinase B
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 358.44, ALogP 4.21, HBA 4, HBD 3, PSA 75.96, QED 0.46
Compound (SMILES): NCCNCCN
InChIKey: RPNUMPOLZDHAAY-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human carbonic anhydrase 5B by stopped flow CO2 hydration method
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 103.17, ALogP -1.51, HBA 3, HBD 3, PSA 64.07, QED 0.38
Compound (SMILES): CN1C(=O)c2c(nc(-c3ccccc3)n2Cc2ccccc2)N2CC3(CCCC3)N=C12
InChIKey: DHWNZBCSVBKPKZ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Evaluated for inhibitory activity against Phosphodiesterase 5 (PDE5) purified from bovine lung
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 411.51, ALogP 4.17, HBA 5, HBD 0, PSA 53.73, QED 0.65
Compound (SMILES): CN1C(=O)c2c(nc(Cc3ncc[nH]3)n2Cc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: XODYPDLEFFDJIM-CVEARBPZSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Evaluated for inhibitory activity against Phosphodiesterase 5 (PDE5) purified from bovine lung
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 401.47, ALogP 2.43, HBA 6, HBD 1, PSA 82.41, QED 0.73
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1cccc(C(F)(F)F)c1
InChIKey: IFRFQOUTRBWNNQ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity against human Glucocorticoid receptor (GR) using [3H]dexamethasone as radioligand
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 448.51, ALogP 5.59, HBA 3, HBD 1, PSA 49.41, QED 0.51
Compound (SMILES): CC(C)[C@@H](C(=O)N[C@H]1Cc2ccccc2[C@H]1O)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)c1ccccc1OCOc1ccccc1
InChIKey: GZAPNVTWWQZZAU-FGHDNXNUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: IC50 = 539.51 nM (pChEMBL 6.269999980926514)
Descriptors: MW 644.81, ALogP 4.94, HBA 7, HBD 5, PSA 137.35, QED 0.16
Compound (SMILES): O=C1Nc2ccccc2C2=NC(CN3CCN(Cc4ccccc4)CC3)CN12
InChIKey: KLAJEMKRHGEZBD-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 375.48, ALogP 2.48, HBA 4, HBD 1, PSA 51.18, QED 0.89
Compound (SMILES): NCc1cc2cc(NCc3ccccc3OCc3ccccc3)ccc2[nH]1
InChIKey: XRDFRPJTYPMPAR-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Mus musculus
UniProt: P41245
Assay: Inhibitory concentration was determined against murine gelatinase B
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 357.46, ALogP 4.82, HBA 3, HBD 3, PSA 63.07, QED 0.44
Compound (SMILES): N=C(N)c1ccc(O)c(CCCNC(=O)c2ccc(-c3ccccn3)s2)c1
InChIKey: HNTLDMHYALCAIJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of coagulation factor Xa.
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 380.47, ALogP 3.16, HBA 5, HBD 4, PSA 112.09, QED 0.29
Compound (SMILES): CN1C(=O)c2[nH]c(Cc3ccccc3)nc2N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: ANKLWQVNAVGBNQ-OLZOCXBDSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human phosphodiesterase 5
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 321.38, ALogP 2.18, HBA 4, HBD 1, PSA 64.59, QED 0.92
Compound (SMILES): CCc1nc2c(C)cc(C)nn2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: OMOOGKDUWPGBMS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro binding affinity evaluated by its ability to displace the specific binding ligand 125I-SAR1, Ile8-AII from Angiotensin II receptor, type 1 in rabbit aorta membrane
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 409.5, ALogP 4.35, HBA 6, HBD 1, PSA 84.65, QED 0.47
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)C(=O)c1c[nH]c2ccccc12
InChIKey: KBMAPSVVTDUGNY-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 331.38, ALogP 3.19, HBA 2, HBD 3, PSA 77.75, QED 0.39
Compound (SMILES): CCO/C(O)=C1\CN2CC(CCC2COCc2ccccc2)C1=O
InChIKey: QIXOXAUNCKVBGL-HTXNQAPBSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity of compound was determined towards human Muscarinic acetylcholine receptor M1 using [3H]QNB radioligand
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 331.41, ALogP 2.67, HBA 5, HBD 1, PSA 59, QED 0.64
Compound (SMILES): CN(C)c1ccc(NC(=S)c2cnoc2C2CC2)cc1
InChIKey: KWZKTQAVNDHVNN-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Immunosuppressive activity expressed as ability to inhibit human recombinant dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 287.39, ALogP 3.41, HBA 4, HBD 1, PSA 41.3, QED 0.87
Compound (SMILES): Cc1cccc(CN(Cc2ccccc2)c2cccc(NS(C)(=O)=O)c2C)c1
InChIKey: VZINMZOIKGJWDF-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity against human Glucocorticoid receptor (GR) using [3H]dexamethasone as radioligand
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 394.54, ALogP 4.88, HBA 3, HBD 1, PSA 49.41, QED 0.62
Compound (SMILES): CC(C)CCN(CC(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(=O)NC(C)(C)C
InChIKey: OOOXXPKYELPWCH-ASYYUYISSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: IC50 = 2.999 nM (pChEMBL 8.520000457763672)
Descriptors: MW 618.78, ALogP 3.15, HBA 6, HBD 5, PSA 166.75, QED 0.19
Compound (SMILES): CC(C)CCN(CC(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)NC(C)(C)C
InChIKey: KDWKDCOYYOJJPC-TXIPYEPDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 597.76, ALogP 3.1, HBA 6, HBD 5, PSA 163.09, QED 0.21
Compound (SMILES): N=C(N)c1ccc(O)c(/C=C/CNC(=O)c2ccc(-c3cccc(C(N)=O)c3)cc2)c1
InChIKey: FXWJOURJBJYPSU-GORDUTHDSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of coagulation factor Xa.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 414.47, ALogP 2.89, HBA 4, HBD 5, PSA 142.29, QED 0.3
Compound (SMILES): O=C1Nc2ccccc2C2=NC(CN3CCN(c4ccc(F)cc4)CC3)CN12
InChIKey: GKLMISPVSOJYCB-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 379.44, ALogP 2.62, HBA 4, HBD 1, PSA 51.18, QED 0.89
Compound (SMILES): CCCN(CCC)[C@H]1CCc2cc(F)c3[nH]ccc3c2C1
InChIKey: YCTBHVBIEDZWCH-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor from CHO-K1 cells, using [3H]8-OH-DPAT as the radioligand.
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 288.41, ALogP 4.29, HBA 1, HBD 1, PSA 19.03, QED 0.87
Compound (SMILES): NCc1nc2cc(NCc3ccccc3OCc3ccccc3)ccc2[nH]1
InChIKey: DELQFJJGDSPFBM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of gelatinase B, matrix metalloprotease-9 (MMP-9)
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 358.44, ALogP 4.21, HBA 4, HBD 3, PSA 75.96, QED 0.46
Compound (SMILES): CC(=O)N(Cc1ccccc1OCc1ccccc1)c1ccc2[nH]c(CN)nc2c1
InChIKey: LXKHGPWFAOBLLA-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Mus musculus
UniProt: P41245
Assay: Inhibitory concentration was determined against murine gelatinase B
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 400.48, ALogP 4.15, HBA 4, HBD 2, PSA 84.24, QED 0.49
Compound (SMILES): Clc1ccc(CN2CC=C(c3nc4cc(Cl)ccc4[nH]3)CC2)cc1
InChIKey: COYPPYFVEXHGJK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor in CHO cells
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 358.27, ALogP 5.16, HBA 2, HBD 1, PSA 31.92, QED 0.7
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)[C@@H](C)CC)C(C)C)[C@@H](C)O
InChIKey: QEZUOSMVTOMIHV-UVTAAKEASA-N
Target: Growth hormone-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02644
Assay: Compound was tested to Inhibit [125I]-Growth hormone-releasing factor in rat adenopituitary homogenates
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 3399.98
Compound (SMILES): Cc1ccc2c(=O)c3cccc(CC(=O)O)c3oc2c1C
InChIKey: XGOYIMQSIKSOBS-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Activation of STING in mouse RAW-Lucia ISG cells assessed as induction of type I IFNs stimulation by measuring induction of IRF pathway incubated for 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 35200 nM (pChEMBL 4.449999809265137)
Descriptors: MW 282.3, ALogP 3.19, HBA 3, HBD 1, PSA 67.51, QED 0.73
Compound (SMILES): C1=C(c2nc3ccccc3o2)CCN(Cc2ccccc2)C1
InChIKey: LMRUSDUZVDKYMF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor in CHO cells
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 290.37, ALogP 4.12, HBA 3, HBD 0, PSA 29.27, QED 0.73
Compound (SMILES): N#Cc1ccc(NC(=S)c2cnoc2C2CC2)cc1
InChIKey: MJXCLKUGHPLCQI-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Immunosuppressive activity expressed as ability to inhibit human recombinant dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 269.33, ALogP 3.21, HBA 4, HBD 1, PSA 61.85, QED 0.87
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1cccc(C#N)c1
InChIKey: XBNYMBRFYMJFTE-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity against human Glucocorticoid receptor (GR) using [3H]dexamethasone as radioligand
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 405.52, ALogP 4.45, HBA 4, HBD 1, PSA 73.2, QED 0.63
Compound (SMILES): N=C(N)c1ccc(O)c(/C=C/CNC(=O)c2ccc(-c3ncc[nH]3)cc2)c1
InChIKey: GLNPWSNDLRNRPS-OWOJBTEDSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of coagulation factor Xa.
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 361.41, ALogP 2.51, HBA 4, HBD 5, PSA 127.88, QED 0.34
Compound (SMILES): CN(C)Cc1nc2c(n1Cc1ccccc1)C(=O)N(C)C1=N[C@@H]3CCC[C@@H]3N12
InChIKey: FNRFRDMRYQFPBG-CVEARBPZSA-N
Target: Phosphodiesterase 3B (SINGLE PROTEIN), Bos taurus
UniProt: E1BN64
Assay: Inhibitory activity against phosphodiesterase 3 (PDE3) purified from bovine heart
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.48, ALogP 2.18, HBA 6, HBD 0, PSA 56.97, QED 0.82
Compound (SMILES): CCCN(CCC)C1CCc2ccc3cc[nH]c3c2C1
InChIKey: MCMMNBMKDJGGIV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of the radioligand [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 270.42, ALogP 4.15, HBA 1, HBD 1, PSA 19.03, QED 0.86
Compound (SMILES): CCCN(CCC)C1CCc2ccc3c(c(C=O)cn3C)c2C1
InChIKey: WZFMGRURRVAGFE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor from CHO-K1 cells, using [3H]8-OH-DPAT as the radioligand.
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 312.46, ALogP 3.97, HBA 3, HBD 0, PSA 25.24, QED 0.75
Compound (SMILES): COCc1nc2c([nH]1)N1C(=N[C@@H]3CCC[C@@H]31)N(C)C2=O
InChIKey: CGMTYWJNNUKLBR-SFYZADRCSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 275.31, ALogP 0.74, HBA 5, HBD 1, PSA 73.82, QED 0.86
Compound (SMILES): CCCN(CCC)C1CCc2ccc3c(c2C1)CC(=O)N3
InChIKey: BWVZSNTTXZIRLY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor from CHO-K1 cells, using [3H]8-OH-DPAT as the radioligand.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 286.42, ALogP 3.16, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): CCO/C(O)=C1\CN2CC(CCC2CN(C)C)C1=O
InChIKey: ONWKWAMFSRFAOY-WYMLVPIESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity of compound was determined towards human Muscarinic acetylcholine receptor M1 using [3H]QNB radioligand
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 268.36, ALogP 1.02, HBA 5, HBD 1, PSA 53.01, QED 0.61
Compound (SMILES): Cc1c(O)c(=O)ccn1C
InChIKey: TZXKOCQBRNJULO-UHFFFAOYSA-N
Target: Deoxyhypusine hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BU89
Assay: Inhibition of DOHH (unknown origin)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 139.15, ALogP 0.4, HBA 3, HBD 1, PSA 42.23, QED 0.56
Compound (SMILES): NCc1nc2cc(NCC3CC=CCC3)ccc2[nH]1
InChIKey: YVZXWFDVDWLMEK-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Mus musculus
UniProt: P41245
Assay: Inhibitory concentration was determined against murine gelatinase B
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 256.35, ALogP 2.79, HBA 3, HBD 3, PSA 66.73, QED 0.74
Compound (SMILES): N=C(N)c1ccc(O)c(/C=C/CNC(=O)c2ccc(-c3c[nH]cn3)cc2)c1
InChIKey: GHYAMUIQUOQEJY-OWOJBTEDSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of coagulation factor Xa.
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 361.41, ALogP 2.51, HBA 4, HBD 5, PSA 127.88, QED 0.34
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NC/C=C/c2cc(C(=N)N)ccc2O)cc1
InChIKey: INJGCNYLOZFBRY-SNAWJCMRSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of coagulation factor Xa.
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 351.45, ALogP 3.42, HBA 3, HBD 4, PSA 99.2, QED 0.49
Compound (SMILES): Cc1nc(/N=N/c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: PNFZSRRRZNXSMF-WUKNDPDISA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Evaluated for agonist activity against phospholipase C coupled P2Y purinoceptor 1 (P2Y1) of human erythrocytes
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 511.38, ALogP 1.43, HBA 11, HBD 5, PSA 250.41, QED 0.15
Compound (SMILES): COCc1nc2c(n1Cc1ccccc1)C(=O)N(C)C1=N[C@@H]3CCC[C@@H]3N12
InChIKey: GWUAXKKJAPLOAS-CABCVRRESA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Evaluated for inhibitory activity against Phosphodiesterase 5 (PDE5) purified from bovine lung
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 365.44, ALogP 2.26, HBA 6, HBD 0, PSA 62.96, QED 0.83
Compound (SMILES): CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O
InChIKey: LZNWYQJJBLGYLT-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 337.38, ALogP 1.64, HBA 6, HBD 2, PSA 99.6, QED 0.87
Compound (SMILES): COc1ccc(Cc2nc3c(O)cccc3[nH]2)cc1
InChIKey: XVRTUYLYEVFNRO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of RBL-1 5-lipoxygenase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 254.29, ALogP 2.87, HBA 3, HBD 2, PSA 58.14, QED 0.76
Compound (SMILES): Oc1cccc2[nH]c(Cc3ccccc3)nc12
InChIKey: WSWWFXPZFZKGSY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of RBL-1 5-lipoxygenase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 224.26, ALogP 2.86, HBA 2, HBD 2, PSA 48.91, QED 0.7
Compound (SMILES): CCNS(=O)(=O)Oc1cc(C(C)(C)C)c(SC2=C(O)OC(CCc3ccccc3)(C(C)C)CC2=O)cc1C
InChIKey: KCWAXIFWFZTOSI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested in vitro for HIV protease (PR) binding affinity
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 561.77, ALogP 6.36, HBA 7, HBD 2, PSA 101.93, QED 0.35
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccc(N)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1OS(=O)(=O)N(C)C
InChIKey: IUYCBQFQLJHJCX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested in vitro for HIV protease (PR) binding affinity
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 576.78, ALogP 5.9, HBA 8, HBD 2, PSA 119.16, QED 0.35
Compound (SMILES): CC1CCN(CCC=C2c3ccccc3Sc3ccccc32)CC1
InChIKey: LCHANNPHRGILES-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for Sigma receptor type 1,using [3H](+)-pentazocine as radioligand
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 335.52, ALogP 5.7, HBA 2, HBD 0, PSA 3.24, QED 0.6
Compound (SMILES): COc1ccc(CCNC(=O)C(=O)c2c[nH]c3ccccc23)cc1OC
InChIKey: ILGLDRVWVDDPCM-UHFFFAOYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 352.39, ALogP 2.73, HBA 4, HBD 2, PSA 80.42, QED 0.51
Compound (SMILES): CCCCNC(=O)N(CC(C)C)CC(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
InChIKey: CVKKUZMEEKVVIR-ASYYUYISSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: IC50 = 126.18 nM (pChEMBL 6.900000095367432)
Descriptors: MW 604.75, ALogP 2.76, HBA 6, HBD 5, PSA 166.75, QED 0.16
Compound (SMILES): CC(C)[C@@H](C(=O)N[C@H]1Cc2ccccc2[C@H]1O)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)c1ncccc1OCOc1ccccc1
InChIKey: PEXOFRMNHPJUAP-UOEWDOBQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: IC50 = 539.51 nM (pChEMBL 6.269999980926514)
Descriptors: MW 645.8, ALogP 4.33, HBA 8, HBD 5, PSA 150.24, QED 0.16
Compound (SMILES): CC(C)(C)NC(=O)N(Cc1ccccc1)CC(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
InChIKey: ZCYWJXRPVCVWED-ASYYUYISSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: IC50 = 19.01 nM (pChEMBL 7.71999979019165)
Descriptors: MW 617.75, ALogP 3.26, HBA 6, HBD 5, PSA 163.09, QED 0.19
Compound (SMILES): CC(c1ccccc1)N(CC(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)NC(C)(C)C
InChIKey: JWZDCFNILWOTAP-GICVFCHBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: IC50 = 5093.31 nM (pChEMBL 5.289999961853027)
Descriptors: MW 631.77, ALogP 3.82, HBA 6, HBD 5, PSA 163.09, QED 0.18
Compound (SMILES): COC(=O)c1ccc(CN(Cc2ccccc2)c2cccc(NS(C)(=O)=O)c2C)cc1
InChIKey: GXTYCQMYWOWVJG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity against human Glucocorticoid receptor (GR) using [3H]dexamethasone as radioligand
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 438.55, ALogP 4.36, HBA 5, HBD 1, PSA 75.71, QED 0.53
Compound (SMILES): Cc1nc(/N=N/c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: XYBQYEJAMIDMPT-WUKNDPDISA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47824
Assay: The compound was evaluated for antagonist activity against recombinant rat P2X purinoceptor 1 (P2X1)
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 511.38, ALogP 1.43, HBA 11, HBD 5, PSA 250.41, QED 0.15
Compound (SMILES): CC(C)[C@@H](C(=O)N[C@H]1Cc2ccccc2[C@H]1O)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)c1ccccc1
InChIKey: OBACBMVRWSYMME-YHRKHFDESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: IC50 = 35.97 nM (pChEMBL 7.440000057220459)
Descriptors: MW 522.69, ALogP 3.52, HBA 5, HBD 5, PSA 118.89, QED 0.33
Compound (SMILES): COC(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(C)C
InChIKey: PKJUFTDUCLEUHJ-NEWJYFPISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against wild-type human immunodeficiency virus (HIV-WT) protease
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 513.59, ALogP 0.84, HBA 7, HBD 5, PSA 154.06, QED 0.26
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)C(=O)c1c[nH]c2ccccc12
InChIKey: UEFJTYLAIMENNY-UHFFFAOYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 326.78, ALogP 3.36, HBA 2, HBD 2, PSA 61.96, QED 0.56
Compound (SMILES): CC1CCN(CCCCC(c2ccccc2)c2ccccc2)CC1
InChIKey: QTMZBJMKUIKRQD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for Sigma receptor type 1,using [3H](+)-pentazocine as radioligand
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 321.51, ALogP 5.72, HBA 1, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): CC1CCN(CCCC(c2ccccc2)c2ccccc2)CC1
InChIKey: NQVPRIQRWIKYCD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for Sigma receptor type 1,using [3H](+)-pentazocine as radioligand
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 307.48, ALogP 5.33, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): CN1CCN(CCCCc2ccccc2)CC1
InChIKey: JQPPCEQMCVBSBU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for Sigma receptor type 1,using [3H](+)-pentazocine as radioligand
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 232.37, ALogP 2.26, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N[C@H](C)NC(=O)OCc2ccccc2)C(C)C)Cc2ccc(cc2)OCCCNC1=O
InChIKey: YIXPSMLMQRKUFI-PKQOSAAKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against human immunodeficiency virus (HIV) protease
Measurement: IC50  10 nM (pChEMBL 8)
Descriptors: MW 772.94, ALogP 2.73, HBA 9, HBD 7, PSA 196.22, QED 0.12
Compound (SMILES): CN(C)c1ccc(-c2cn3cc([125I])ccc3n2)cc1
InChIKey: GUJHUHNUHJMRII-RFLHHMENSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from amyloid beta (1 to 40) (unknown origin) after 2 hrs by gamma counting analysis
Measurement: Ki = 13.65 nM (pChEMBL 7.869999885559082)
Descriptors: MW 363.2, ALogP 3.67, HBA 3, HBD 0, PSA 20.54, QED 0.65