lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC1CC(C)c2cc3c(C(F)(F)F)cc(=O)oc3cc2N1
InChIKey: OEPZGYKIBZAXIN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro binding affinity at human androgen receptor transfected into COS cells.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 311.3, ALogP 4.51, HBA 3, HBD 1, PSA 42.24, QED 0.79
Compound (SMILES): CC1CCNc2cc3oc(=O)cc(C(F)(F)F)c3cc21
InChIKey: XFVHCXVBLVMUSO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro binding affinity at human androgen receptor transfected into COS cells.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 283.25, ALogP 3.73, HBA 3, HBD 1, PSA 42.24, QED 0.75
Compound (SMILES): Cc1cccc(N2C(N)=NC(N)=NC2(C)C)c1
InChIKey: VODVTOKGXQMTDK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase (DHFR)
Measurement: Ki = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 231.3, ALogP 1.18, HBA 5, HBD 2, PSA 80, QED 0.76
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(Cl)cc2C1=O
InChIKey: NLEQOPYBIKKOPK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 29.1 nM (pChEMBL 7.539999961853027)
Descriptors: MW 347.8, ALogP 3.07, HBA 5, HBD 0, PSA 64.43, QED 0.74
Compound (SMILES): Cc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1
InChIKey: IVICPTLSOMKNRU-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant against Plasmodium falciparum dihydrofolate reductase
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 231.3, ALogP 1.18, HBA 5, HBD 2, PSA 80, QED 0.76
Compound (SMILES): C[C@@H](N)Cc1c2c(c(Br)c3c1OCC3)OCC2.Cl
InChIKey: OOXVNBHFUWKZMY-OGFXRTJISA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Ability to stimulate phosphoinositide hydrolysis in NIH3T3 cells expressing the 5-hydroxytryptamine 2A receptor
Measurement: EC50 = 8.38 nM (pChEMBL 8.079999923706055)
Descriptors: MW 298.18, ALogP 2.21, HBA 3, HBD 1, PSA 44.48, QED 0.91
Compound (SMILES): C[C@H](N)Cc1c2ccoc2cc2ccoc12.Cl
InChIKey: NEXBRZPFGXOCSI-QRPNPIFTSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Ability to stimulate phosphoinositide hydrolysis in NIH3T3 cells expressing the 5-hydroxytryptamine 2A receptor
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 215.25, ALogP 3.07, HBA 3, HBD 1, PSA 52.3, QED 0.71
Compound (SMILES): C[C@@H](N)Cc1c2c(c(C(F)(F)F)c3c1OCC3)OCC2.Cl
InChIKey: DHIOYGIRMDZYNH-OGFXRTJISA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Ability to stimulate phosphoinositide hydrolysis in NIH3T3 cells expressing the 5-hydroxytryptamine 2A receptor
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 287.28, ALogP 2.46, HBA 3, HBD 1, PSA 44.48, QED 0.91
Compound (SMILES): CCCCCCCCC#Cc1ccc2c(c1)C[C@@H](CO)NC(=O)[C@H](C(C)C)N2C
InChIKey: KDIRIFZBLUSLJU-UPVQGACJSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Displacement of [3H]- PDBu from recombinant PKC gamma expressed in baculovirus
Measurement: Ki = 40.7 nM (pChEMBL 7.389999866485596)
Descriptors: MW 398.59, ALogP 4.28, HBA 3, HBD 2, PSA 52.57, QED 0.51
Compound (SMILES): CCC1CC(CC)c2cc3c(C(F)(F)F)cc(=O)oc3cc2N1
InChIKey: FWJAPKPHDLQMKB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro binding affinity at human androgen receptor transfected into COS cells.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 325.33, ALogP 4.9, HBA 3, HBD 1, PSA 42.24, QED 0.8
Compound (SMILES): COc1c2occc2cc2ccc(=O)oc12
InChIKey: QXKHYNVANLEOEG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Non competitive inhibition of CYP3A4 in human liver microsome using coumarin as substrate preincubated with NADPH for 5 mins and measured after 30 min by fluorescence spectroscopy
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 216.19, ALogP 2.55, HBA 4, HBD 0, PSA 52.58, QED 0.59
Compound (SMILES): COc1cccc(N2C(N)=NC(N)=NC2(C)C)c1
InChIKey: IANXQZFGCPHWLQ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Leishmania major
UniProt: P07382
Assay: Inhibition of dihydrofolate reductase (DHFR) from Leishmania major
Measurement: Ki = 22908.68 nM (pChEMBL 4.639999866485596)
Descriptors: MW 247.3, ALogP 0.88, HBA 6, HBD 2, PSA 89.23, QED 0.81
Compound (SMILES): NS(=O)(=O)c1cccc2cccnc12
InChIKey: ZTYZEUXZHGOXRT-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase isozyme IV isolated from bovine lung microsomes, by esterase assay method.
Measurement: Ki = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 208.24, ALogP 0.88, HBA 3, HBD 1, PSA 73.05, QED 0.76
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(OCCCCOc2cccc(C(F)(F)F)c2)c1
InChIKey: MMMVJJCCSPZNKF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase (DHFR)
Measurement: Ki = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 449.48, ALogP 4.13, HBA 7, HBD 2, PSA 98.46, QED 0.59
Compound (SMILES): NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1
InChIKey: GJQPMPFPNINLKP-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibitory activity against human recombinant mitochondrial isozyme CA VA
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 305.16, ALogP 0.29, HBA 4, HBD 2, PSA 120.32, QED 0.82
Compound (SMILES): COc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1
InChIKey: KLCSZLKQTXQCTD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli DHFR assessed as NADP formation by quadratic Morrison plot analysis
Measurement: Ki = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 247.3, ALogP 0.88, HBA 6, HBD 2, PSA 89.23, QED 0.81
Compound (SMILES): C[C@H](N)Cc1c2c(c(Br)c3c1OCC3)OCC2.Cl
InChIKey: OOXVNBHFUWKZMY-FJXQXJEOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Ability to stimulate phosphoinositide hydrolysis in NIH3T3 cells expressing the 5-hydroxytryptamine 2A receptor
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 298.18, ALogP 2.21, HBA 3, HBD 1, PSA 44.48, QED 0.91
Compound (SMILES): COc1cc(C(F)(F)F)c(OC)cc1CC(C)N
InChIKey: WPGOTSORDNBMHP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Ability to stimulate phosphoinositide hydrolysis in NIH3T3 cells expressing the 5-hydroxytryptamine 2A receptor
Measurement: EC50 = 68.4 nM (pChEMBL 7.170000076293945)
Descriptors: MW 263.26, ALogP 2.61, HBA 3, HBD 1, PSA 44.48, QED 0.91
Compound (SMILES): COc1cc(CC(C)N)c(OC)cc1Br
InChIKey: FXMWUTGUCAKGQL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards rat cortical 5-hydroxytryptamine 2A receptor using [3H]ketanserin as radioligand
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 274.16, ALogP 2.36, HBA 3, HBD 1, PSA 44.48, QED 0.92
Compound (SMILES): NC1=NC(C(F)(F)F)CCC1
InChIKey: RZKJKWXGHDDBCK-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human Neuronal nitric oxide synthase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 166.15, ALogP 1.46, HBA 2, HBD 1, PSA 38.38, QED 0.58
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(C#N)c1
InChIKey: NCLZDLNUFXETQQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase (DHFR)
Measurement: Ki = 4897.79 nM (pChEMBL 5.309999942779541)
Descriptors: MW 242.29, ALogP 0.74, HBA 6, HBD 2, PSA 103.79, QED 0.76
Compound (SMILES): CCOc1ccc2nc(S(N)(=O)=O)sc2c1
InChIKey: OUZWUKMCLIBBOG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Mean inhibitory constant towards human carbonic anhydrase II determined by stopped-flow method
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 258.32, ALogP 1.34, HBA 5, HBD 1, PSA 82.28, QED 0.9
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(Br)cc2C1=O
InChIKey: IXGIOXIKQZCZIK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 392.25, ALogP 3.18, HBA 5, HBD 0, PSA 64.43, QED 0.7
Compound (SMILES): Nc1ccc(S(N)(=O)=O)cc1Br
InChIKey: KQEVQYJWCZRLTJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 251.1, ALogP 0.68, HBA 3, HBD 2, PSA 86.18, QED 0.72
Compound (SMILES): Nc1ccc(S(N)(=O)=O)cc1F
InChIKey: HVFBADWBKHAPKV-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibitory activity against human recombinant mitochondrial isozyme CA VA
Measurement: Ki = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 190.2, ALogP 0.06, HBA 3, HBD 2, PSA 86.18, QED 0.61
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@H](C)O1
InChIKey: AOJJSUZBOXZQNB-VTZDEGQISA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 25187.2 nM (pChEMBL 4.599999904632568)
Descriptors: MW 543.53, ALogP 0, HBA 12, HBD 6, PSA 206.07, QED 0.24
Compound (SMILES): CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C
InChIKey: FLOSMHQXBMRNHR-QPJJXVBHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 236.28, ALogP -1.42, HBA 6, HBD 1, PSA 107.41, QED 0.64
Compound (SMILES): CC(=O)Nc1nnc(S(N)(=O)=O)s1
InChIKey: BZKPWHYZMXOIDC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of esterase-activity of human erythrocytes CA2 by spectrophotometry
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 222.25, ALogP -0.86, HBA 6, HBD 2, PSA 115.04, QED 0.63
Compound (SMILES): CC1(C)CCN=C(N)C1
InChIKey: XVBNDSQIBBHCMM-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human Neuronal nitric oxide synthase
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 126.2, ALogP 1.16, HBA 2, HBD 1, PSA 38.38, QED 0.52
Compound (SMILES): Nc1cc(C(F)(F)F)c(S(N)(=O)=O)cc1S(N)(=O)=O
InChIKey: KRVABEGPNKGLOT-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 319.29, ALogP -0.42, HBA 5, HBD 3, PSA 146.34, QED 0.63
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccc(F)cc1
InChIKey: IFLSKJWEERCMHE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 235.27, ALogP 1.01, HBA 5, HBD 2, PSA 80, QED 0.76
Compound (SMILES): CCCC1CCCC(N)=N1
InChIKey: CISAVHFVACXGDG-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human Neuronal nitric oxide synthase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 140.23, ALogP 1.7, HBA 2, HBD 1, PSA 38.38, QED 0.62
Compound (SMILES): CNC1=NCCCC1
InChIKey: COYBWDBKVQRBJX-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: inhibition of human endothelial constitutive Endothelial nitric oxide synthase (heNOS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 112.18, ALogP 0.79, HBA 2, HBD 1, PSA 24.39, QED 0.49
Compound (SMILES): NC1=NCCC(C(F)(F)F)C1
InChIKey: HTZZMLFQUNRRMS-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human Neuronal nitric oxide synthase
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 166.15, ALogP 1.32, HBA 2, HBD 1, PSA 38.38, QED 0.58
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(F)c1
InChIKey: ONYNMSUZCIJSTA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition constant against binding of Escherichia coli dihydrofolate reductase
Measurement: Ki = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 235.27, ALogP 1.01, HBA 5, HBD 2, PSA 80, QED 0.76
Compound (SMILES): NCc1ccc(S(N)(=O)=O)cc1
InChIKey: TYMRLRRVMHJFTF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 186.24, ALogP -0.21, HBA 3, HBD 2, PSA 86.18, QED 0.67
Compound (SMILES): Nc1ccc(S(N)(=O)=O)cc1Cl
InChIKey: LFIOFZKZCDMGFG-UHFFFAOYSA-N
Target: Carbonic anhydrase, alpha family (SINGLE PROTEIN), Thiomicrospira crunogena
UniProt: Q31FD6
Assay: Inhibition of recombinant Thiomicrospira crunogena XCL-2 carbonic anhydrase by stopped flow CO2 hydrase assay
Measurement: Ki = 79.7 nM (pChEMBL 7.099999904632568)
Descriptors: MW 206.65, ALogP 0.57, HBA 3, HBD 2, PSA 86.18, QED 0.66
Compound (SMILES): NNc1ccc(S(N)(=O)=O)cc1
InChIKey: NBJSNAGTUCWQRO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of cloned isozyme, human carbonic anhydrase IV
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 187.22, ALogP -0.38, HBA 4, HBD 3, PSA 98.21, QED 0.43
Compound (SMILES): Nc1ccc(S(N)(=O)=O)cc1
InChIKey: FDDDEECHVMSUSB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 172.21, ALogP -0.08, HBA 3, HBD 2, PSA 86.18, QED 0.58
Compound (SMILES): CC1CCCN=C1N
InChIKey: KWOSGUYHQQCIGP-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human Neuronal nitric oxide synthase
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 112.18, ALogP 0.77, HBA 2, HBD 1, PSA 38.38, QED 0.49
Compound (SMILES): CC1CCN=C(N)C1
InChIKey: GGDLOMFAKKVDPT-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human Inducible nitric oxide synthase (iNOS)
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 112.18, ALogP 0.77, HBA 2, HBD 1, PSA 38.38, QED 0.49
Compound (SMILES): CC1CCC(N)=NC1
InChIKey: OQYPAQURYOEEGO-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human Neuronal nitric oxide synthase
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 112.18, ALogP 0.77, HBA 2, HBD 1, PSA 38.38, QED 0.49
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(C(F)(F)F)c1
InChIKey: MMFKOLPHNNHIDJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR using dihydrofolate as substrate after 180 secs by spectrophotometric analysis
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 285.27, ALogP 1.89, HBA 5, HBD 2, PSA 80, QED 0.83
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccc(Br)cc1
InChIKey: LLRTYNPSGQWCLZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 296.17, ALogP 1.63, HBA 5, HBD 2, PSA 80, QED 0.83
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccccc1
InChIKey: VMVKLCXTXSSZSI-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant (Ki mut) against A16V+S108T Mutant DHFRs of Plasmodium falciparum
Measurement: Ki = 1375 nM (pChEMBL 5.860000133514404)
Descriptors: MW 217.28, ALogP 0.87, HBA 5, HBD 2, PSA 80, QED 0.73
Compound (SMILES): N=C(N)N/N=C/c1c(Cl)cccc1Cl
InChIKey: WDZVGELJXXEGPV-YIXHJXPBSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Displacement of [125I]PIC from human imidazoline receptor 1 in human platelets analyzed under norepinephrine mask of alpha 2AR
Measurement: Ki = 34.7 nM (pChEMBL 7.460000038146973)
Descriptors: MW 231.09, ALogP 1.81, HBA 2, HBD 3, PSA 74.26, QED 0.41
Compound (SMILES): C[C@@H](N)Cc1c2ccoc2cc2ccoc12.Cl
InChIKey: NEXBRZPFGXOCSI-DDWIOCJRSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Ability to stimulate phosphoinositide hydrolysis in NIH3T3 cells expressing the 5-hydroxytryptamine 2A receptor
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 215.25, ALogP 3.07, HBA 3, HBD 1, PSA 52.3, QED 0.71
Compound (SMILES): C[C@H](N)Cc1c2c(c(C(F)(F)F)c3c1OCC3)OCC2.Cl
InChIKey: DHIOYGIRMDZYNH-FJXQXJEOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Ability to stimulate phosphoinositide hydrolysis in NIH3T3 cells expressing the 5-hydroxytryptamine 2A receptor
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 287.28, ALogP 2.46, HBA 3, HBD 1, PSA 44.48, QED 0.91
Compound (SMILES): C[C@@H](N)Cc1c2c(cc3c1OCC3)OCC2.Cl
InChIKey: KEKIDFAUAVEEKV-DDWIOCJRSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Ability to stimulate phosphoinositide hydrolysis in NIH3T3 cells expressing the 5-hydroxytryptamine 2A receptor
Measurement: EC50 = 5650 nM (pChEMBL 5.25)
Descriptors: MW 219.28, ALogP 1.45, HBA 3, HBD 1, PSA 44.48, QED 0.82
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
InChIKey: IEDVJHCEMCRBQM-UHFFFAOYSA-N
Target: Trace amine-associated receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q5QD14
Assay: Agonist activity at mouse TAAR5 expressed in HEK293 cells assessed as cAMP accumulation after 20 mins by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 290.32, ALogP 1.26, HBA 7, HBD 2, PSA 105.51, QED 0.85
Compound (SMILES): COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
InChIKey: SGTNSNPWRIOYBX-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Evaluated for cytotoxicity using P388/VMDRC.04 cells (a subline of P388 murine leukemia cells expressing human recombinant human P-glycoprotein) in the absence of 10 nM vincristine
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 454.61, ALogP 5.09, HBA 6, HBD 0, PSA 63.95, QED 0.42
Compound (SMILES): O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O
InChIKey: NCEXYHBECQHGNR-QZQOTICOSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 398.4, ALogP 3.7, HBA 7, HBD 3, PSA 141.31, QED 0.54
Compound (SMILES): CC(=O)c1cccc(N2C(N)=NC(N)=NC2(C)C)c1
InChIKey: DOCQHCJQUGBQGZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase (DHFR)
Measurement: Ki = 57543.99 nM (pChEMBL 4.239999771118164)
Descriptors: MW 259.31, ALogP 1.07, HBA 6, HBD 2, PSA 97.07, QED 0.78
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(I)c1
InChIKey: BBDVJFGPASAVDW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition constant against binding of Escherichia coli dihydrofolate reductase
Measurement: Ki = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 343.17, ALogP 1.48, HBA 5, HBD 2, PSA 80, QED 0.76
Compound (SMILES): C[C@H](N)Cc1c2c(cc3c1OCC3)OCC2.Cl
InChIKey: KEKIDFAUAVEEKV-QRPNPIFTSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Ability to stimulate phosphoinositide hydrolysis in NIH3T3 cells expressing the 5-hydroxytryptamine 2A receptor
Measurement: EC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 219.28, ALogP 1.45, HBA 3, HBD 1, PSA 44.48, QED 0.82
Compound (SMILES): O=c1ccc2ccccc2o1
InChIKey: ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant transmembrane CA12 catalytic domain after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 146.14, ALogP 1.79, HBA 2, HBD 0, PSA 30.21, QED 0.53
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(OCc2ccccc2)c1
InChIKey: NWKSIOXQSXRKQV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase (DHFR)
Measurement: Ki = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 323.4, ALogP 2.45, HBA 6, HBD 2, PSA 89.23, QED 0.9
Compound (SMILES): COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1
InChIKey: HSUGRBWQSSZJOP-RTWAWAEBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 414.53, ALogP 3.37, HBA 6, HBD 0, PSA 59.08, QED 0.68
Compound (SMILES): CC(C)NCC(O)COc1ccc(CC(N)=O)cc1
InChIKey: METKIMKYRPQLGS-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Activity at beta-1 adrenergic receptor
Measurement: Kd = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 266.34, ALogP 0.45, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)O
InChIKey: BSYNRYMUTXBXSQ-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 180.16, ALogP 1.31, HBA 3, HBD 1, PSA 63.6, QED 0.55
Compound (SMILES): CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIKey: ZEWQUBUPAILYHI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 407.51, ALogP 4.95, HBA 4, HBD 0, PSA 9.72, QED 0.71
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC
InChIKey: BGRJTUBHPOOWDU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H](S)-sulpiride binding in striatal homogenates of rat brain
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 341.43, ALogP 0.56, HBA 5, HBD 2, PSA 101.73, QED 0.79
Compound (SMILES): CC[C@H]1Nc2cc3nc(O)cc(C(F)(F)F)c3cc2CC1(CC)CC
InChIKey: XBVYEKYLTSWRCK-MRXNPFEDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human androgen receptor (hAR), using dihydrotestosterone as radioligand for competitive binding assay
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 352.4, ALogP 5.51, HBA 3, HBD 2, PSA 45.15, QED 0.77
Compound (SMILES): CC[C@@H]1Cc2cc3c(C(F)(F)F)cc(O)nc3cc2N[C@@H]1CC
InChIKey: LOVUSVPDJMJWAS-NOZJJQNGSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human androgen receptor (hAR), using dihydrotestosterone as radioligand for competitive binding assay
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 324.35, ALogP 4.73, HBA 3, HBD 2, PSA 45.15, QED 0.84
Compound (SMILES): Nc1ccc2nc(N)nc(N)c2c1
InChIKey: LJBWEZVYRBKOCI-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Binding affinity to Leishmania major pteridine reductase 1
Measurement: Kd = 58750 nM (pChEMBL 4.230000019073486)
Descriptors: MW 175.2, ALogP 0.38, HBA 5, HBD 3, PSA 103.84, QED 0.5
Compound (SMILES): CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1
InChIKey: NWIUTZDMDHAVTP-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Compound was tested for the biological activity at the Beta-1 adrenergic receptor
Measurement: Kd = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 307.43, ALogP 2.39, HBA 4, HBD 2, PSA 50.72, QED 0.62
Compound (SMILES): CCCC/C(=C\Cn1oc(=O)[nH]c1=O)c1cccc(Oc2cc(Cl)cc(Cl)c2)c1
InChIKey: ZXCVERXQQVVQAS-RIYZIHGNSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against tissue type plasminogen activator
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 435.31, ALogP 5.5, HBA 5, HBD 1, PSA 77.23, QED 0.51
Compound (SMILES): O=C(O)c1ccccc1O
InChIKey: YGSDEFSMJLZEOE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 7120 nM (pChEMBL 5.150000095367432)
Descriptors: MW 138.12, ALogP 1.09, HBA 2, HBD 2, PSA 57.53, QED 0.61
Compound (SMILES): O=C(O)c1cc(/N=N/c2ccc(O)c(C(=O)O)c2)ccc1O
InChIKey: QQBDLJCYGRGAKP-FOCLMDBBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 302.24, ALogP 2.91, HBA 6, HBD 4, PSA 139.78, QED 0.64
Compound (SMILES): CC(C)NCC(O)COc1cccc2ccccc12
InChIKey: AQHHHDLHHXJYJD-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Antagonist activity at beta2 adrenoceptor in guinea pig trachea assessed as inhibition of isoproterenol-induced response after 20 mins
Measurement: Kd = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 259.35, ALogP 2.58, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): NC(=O)c1ccccc1
InChIKey: KXDAEFPNCMNJSK-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 95283.4 nM (pChEMBL 4.019999980926514)
Descriptors: MW 121.14, ALogP 0.79, HBA 1, HBD 1, PSA 43.09, QED 0.59
Compound (SMILES): CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1
InChIKey: DURULFYMVIFBIR-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro beta-1 adrenergic receptor activity was determined via inhibition of the positive chronotropic actions of isoproterenol in isolated guinea pig atrial preparations
Measurement: Kd = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 266.34, ALogP 1.38, HBA 4, HBD 3, PSA 70.59, QED 0.7
Compound (SMILES): CC[C@H]1C[C@@H](C)Nc2cc3nc(O)cc(C(F)(F)F)c3cc21
InChIKey: URGLGYJDBXOZEI-BDAKNGLRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human androgen receptor (hAR), using dihydrotestosterone as radioligand for competitive binding assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 310.32, ALogP 4.66, HBA 3, HBD 2, PSA 45.15, QED 0.81
Compound (SMILES): O=c1c(-c2ccc(O)cc2O)coc2cc(O)cc(O)c12
InChIKey: GSSOWCUOWLMMRJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.55
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: FBOZXECLQNJBKD-UHFFFAOYSA-N
Target: Pteridine reductase, putative (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q581W1
Assay: Inhibition of recombinant Trypanosoma brucei PTR1 expressed in Escherichia coli BL21 (DE3) cells using H2B as substrate in presence of cytochrome c and NADPH by envision multilabel reader
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 454.45, ALogP 0.27, HBA 10, HBD 5, PSA 210.54, QED 0.29
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(Cl)c1
InChIKey: AXIUXECRTOGILY-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant (Ki mut) against A16V+S108T Mutant DHFRs of Plasmodium falciparum
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 251.72, ALogP 1.53, HBA 5, HBD 2, PSA 80, QED 0.79
Compound (SMILES): CC(C)(C)c1cccc(N2C(N)=NC(N)=NC2(C)C)c1
InChIKey: HRDHEUBWDVJRHA-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Leishmania major
UniProt: P07382
Assay: Inhibition of dihydrofolate reductase (DHFR) from Leishmania major
Measurement: Ki = 5754.4 nM (pChEMBL 5.239999771118164)
Descriptors: MW 273.38, ALogP 2.17, HBA 5, HBD 2, PSA 80, QED 0.82
Compound (SMILES): O=c1[nH]cnc2ccccc12
InChIKey: QMNUDYFKZYBWQX-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of His-tagged-truncated human PDK1 preincubated with substrate biotinylated-AKT3 for 30 mins measured after 3 hrs by Scintillation proximity assay
Measurement: IC50 = 345000 nM (pChEMBL 3.4600000381469727)
Descriptors: MW 146.15, ALogP 0.92, HBA 2, HBD 1, PSA 45.75, QED 0.6
Compound (SMILES): CCC[C@H]1Cc2cc3c(C(F)(F)F)cc(O)nc3cc2N[C@@H]1CC
InChIKey: LKQVCHAPWKBQIA-IINYFYTJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human androgen receptor (hAR), using dihydrotestosterone as radioligand for competitive binding assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 338.37, ALogP 5.12, HBA 3, HBD 2, PSA 45.15, QED 0.82
Compound (SMILES): CCN(CC)c1nc2ccccc2n2cnnc12
InChIKey: KTRZFDUOUIVFLG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor using [3H]N-cyclohexyladenosine in rat whole brain membranes.
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 241.3, ALogP 2.12, HBA 5, HBD 0, PSA 46.32, QED 0.7
Compound (SMILES): C[C@@H]1Cc2cc3c(C(F)(F)F)cc(O)nc3cc2N[C@@H]1C
InChIKey: GMHVQYLEZZOIBO-HTQZYQBOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human androgen receptor (hAR), using dihydrotestosterone as radioligand for competitive binding assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 296.29, ALogP 3.95, HBA 3, HBD 2, PSA 45.15, QED 0.77
Compound (SMILES): FC(F)(F)c1nnc2c(NC3CCCC3)nc3ccccc3n12
InChIKey: GVZAERDMOPXBGE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity at bovine Adenosine A1 receptor.
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 321.31, ALogP 3.65, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): CC[C@@H]1Cc2cc3c(C(F)(F)F)cc(O)nc3cc2N[C@@H]1C
InChIKey: WDRIFNRAGUVDQZ-RKDXNWHRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human androgen receptor (hAR), using dihydrotestosterone as radioligand for competitive binding assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 310.32, ALogP 4.34, HBA 3, HBD 2, PSA 45.15, QED 0.82
Compound (SMILES): CC[C@H]1Cc2cc3c(C(F)(F)F)cc(O)nc3cc2N[C@@H]1C
InChIKey: WDRIFNRAGUVDQZ-BDAKNGLRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human androgen receptor (hAR), using dihydrotestosterone as radioligand for competitive binding assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 310.32, ALogP 4.34, HBA 3, HBD 2, PSA 45.15, QED 0.82
Compound (SMILES): COc1ccc(S(=O)(=O)N2CN(C(C)C)C(=O)C[C@@H]2C(=O)NO)cc1
InChIKey: SRBWJOFRJIEWKS-CYBMUJFWSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 371.42, ALogP 0.16, HBA 6, HBD 2, PSA 116.25, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)N2CN(C(C)(C)C)C(=O)C[C@@H]2C(=O)NO)cc1
InChIKey: VAQNHYAKIUNIKM-CYBMUJFWSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 385.44, ALogP 0.55, HBA 6, HBD 2, PSA 116.25, QED 0.58
Compound (SMILES): CC(C)[C@@H]1CCc2cc3c(C(F)(F)F)cc(O)nc3cc2N1
InChIKey: LGNMYPWWRADFMJ-LBPRGKRZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human androgen receptor (hAR), using dihydrotestosterone as radioligand for competitive binding assay
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 310.32, ALogP 4.34, HBA 3, HBD 2, PSA 45.15, QED 0.82
Compound (SMILES): Nc1nc(O)c2ncn(COCCOP(=O)(O)OP(=O)(O)O)c2n1
InChIKey: STXXGSWOWSSPRV-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human erythrocyte purine nucleoside phosphorylase (PNPase) in the presence of ethylenediaminetetraacetic acid (Na2 EDTA)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 385.17, ALogP -0.69, HBA 11, HBD 5, PSA 212.37, QED 0.28
Compound (SMILES): C[C@@H]1C[C@H](C)c2cc3c(C(F)(F)F)cc(O)nc3cc2N1
InChIKey: GQIQHMXROPJXOG-JGVFFNPUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human androgen receptor (hAR), using dihydrotestosterone as radioligand for competitive binding assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 296.29, ALogP 4.27, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): C[C@H]1Nc2cc3nc(O)cc(C(F)(F)F)c3cc2CC1(C)C
InChIKey: PGOAGJVPXTWBGW-MRVPVSSYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human androgen receptor (hAR), using dihydrotestosterone as radioligand for competitive binding assay
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 310.32, ALogP 4.34, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): CC[C@H]1Nc2cc3nc(O)cc(C(F)(F)F)c3cc2C[C@H]1C
InChIKey: PJYAGXNGZCEMKT-PRHODGIISA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human androgen receptor (hAR), using dihydrotestosterone as radioligand for competitive binding assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 310.32, ALogP 4.34, HBA 3, HBD 2, PSA 45.15, QED 0.82
Compound (SMILES): CC[C@H]1Nc2cc3nc(O)cc(C(F)(F)F)c3cc2CC1(C)C
InChIKey: FXDBHLKOPNALNO-CQSZACIVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human androgen receptor (hAR), using dihydrotestosterone as radioligand for competitive binding assay
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 324.35, ALogP 4.73, HBA 3, HBD 2, PSA 45.15, QED 0.8
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC[C@@H]2C(=O)NO)cc1
InChIKey: XDYZXHJJAIXYOR-LJQANCHMSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 463.51, ALogP 1.6, HBA 7, HBD 2, PSA 125.48, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H]3CCCN3C(=O)C[C@@H]2C(=O)NO)cc1
InChIKey: QPEZTCMCOIDQRV-SMDDNHRTSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 383.43, ALogP -0.05, HBA 6, HBD 2, PSA 116.25, QED 0.56
Compound (SMILES): CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@@H](C)[C@H](C)[C@@H]3O
InChIKey: NIDRYBLTWYFCFV-PZROIBLQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of DNA dependent DNA polymerase activity of HIV1 recombinant reverse transcriptase p66/p51
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 370.45, ALogP 4.38, HBA 5, HBD 1, PSA 68.9, QED 0.79
Compound (SMILES): CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@H](C)[C@@H](C)[C@H]3O
InChIKey: NIDRYBLTWYFCFV-SEDUGSJDSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 9310 nM (pChEMBL 5.03000020980835)
Descriptors: MW 370.45, ALogP 4.38, HBA 5, HBD 1, PSA 68.9, QED 0.79
Compound (SMILES): CC1(COc2ccc(CC3SC(=O)NC3=O)cc2)CCCCC1
InChIKey: YZFWTZACSRHJQD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: In vitro transcriptional activation of Peroxisome proliferator activated receptor gamma (PPAR) expressed in CV-1 cells
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 333.45, ALogP 3.93, HBA 4, HBD 1, PSA 55.4, QED 0.89
Compound (SMILES): CCC[C@@H]1CCc2cc3c(C(F)(F)F)cc(O)nc3cc2N1
InChIKey: XMLSUKKPQHFSIY-SNVBAGLBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human androgen receptor (hAR), using dihydrotestosterone as radioligand for competitive binding assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 310.32, ALogP 4.49, HBA 3, HBD 2, PSA 45.15, QED 0.86
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)C(=O)C[C@@H]2C(=O)NO)cc1
InChIKey: GETQXLAMYOMSJS-GOSISDBHSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 433.49, ALogP 0.99, HBA 6, HBD 2, PSA 116.25, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: BSIZUMJRKYHEBR-QGZVFWFLSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured by fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 393.47, ALogP 1.81, HBA 6, HBD 2, PSA 108.83, QED 0.52
Compound (SMILES): CC(C)NCC(O)COc1ccc(COCC2CC2)cc1
InChIKey: UOKWVICUCYNXFO-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Cardioselectivity for the beta-1 adrenergic receptor was determined against isoprenaline (antagonism) in isolated guinea pig trachea
Measurement: Kd = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 293.41, ALogP 2.35, HBA 4, HBD 2, PSA 50.72, QED 0.7
Compound (SMILES): CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@H](C)[C@@H](C)[C@@H]3O
InChIKey: NIDRYBLTWYFCFV-FMTVUPSXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against TIBO-resistant HIV-1 RT Nucleic Acid polymerase
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 370.45, ALogP 4.38, HBA 5, HBD 1, PSA 68.9, QED 0.79
Compound (SMILES): C[C@@H]1CCc2cc3c(C(F)(F)F)cc(O)nc3cc2N1
InChIKey: UYQZCLVPPPZKRZ-SSDOTTSWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human androgen receptor (hAR), using dihydrotestosterone as radioligand for competitive binding assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 282.26, ALogP 3.71, HBA 3, HBD 2, PSA 45.15, QED 0.77
Compound (SMILES): CC1(C)CCc2cc3c(C(F)(F)F)cc(O)nc3cc2N1
InChIKey: LCTXHPZYTFNYEN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for human androgen receptor in transiently-transfected COS-1 cells.
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 296.29, ALogP 4.1, HBA 3, HBD 2, PSA 45.15, QED 0.77
Compound (SMILES): CC[C@H]1Cc2cc3c(C(F)(F)F)cc(O)nc3cc2N[C@@H]1CC
InChIKey: LOVUSVPDJMJWAS-TVQRCGJNSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human androgen receptor (hAR), using dihydrotestosterone as radioligand for competitive binding assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 324.35, ALogP 4.73, HBA 3, HBD 2, PSA 45.15, QED 0.84
Compound (SMILES): COc1ccc(S(=O)(=O)N2CN(C)C(=O)C[C@@H]2C(=O)NO)cc1
InChIKey: DRWHINQPSIPRHF-LLVKDONJSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3
Measurement: IC50 = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 343.36, ALogP -0.62, HBA 6, HBD 2, PSA 116.25, QED 0.56
Compound (SMILES): CC[C@@H]1CCc2cc3c(C(F)(F)F)cc(O)nc3cc2N1
InChIKey: ULQSKZMHFWEHRP-SECBINFHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human androgen receptor (hAR), using dihydrotestosterone as radioligand for competitive binding assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 296.29, ALogP 4.1, HBA 3, HBD 2, PSA 45.15, QED 0.83
Compound (SMILES): C[C@H]1Cc2cc3c(C(F)(F)F)cc(O)nc3cc2N[C@@H]1C
InChIKey: GMHVQYLEZZOIBO-JGVFFNPUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human androgen receptor (hAR), using dihydrotestosterone as radioligand for competitive binding assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 296.29, ALogP 3.95, HBA 3, HBD 2, PSA 45.15, QED 0.77
Compound (SMILES): O=[N+]([O-])c1oc2ccc3ccccc3c2c1CCO
InChIKey: DMTZMRKTFPMXSU-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 2061 nM (pChEMBL 5.690000057220459)
Descriptors: MW 257.24, ALogP 3.03, HBA 4, HBD 1, PSA 76.51, QED 0.58
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: JGSARLDLIJGVTE-MBNYWOFBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 334.4, ALogP 0.86, HBA 4, HBD 2, PSA 86.71, QED 0.8
Compound (SMILES): N[C@@H]1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12
InChIKey: WVPSKSLAZQPAKQ-CDMJZVDBSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: DRUGMATRIX: Thromboxane Synthetase enzyme inhibition (substrate: PGH2)
Measurement: IC50 = 4023 nM (pChEMBL 5.389999866485596)
Descriptors: MW 416.36, ALogP 1.89, HBA 6, HBD 2, PSA 101.45, QED 0.68
Compound (SMILES): COc1ccc(S(=O)(=O)N2CN(Cc3ccccc3)C(=O)C[C@@H]2C(=O)NO)cc1
InChIKey: SUSMVCKSLVPRCL-QGZVFWFLSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 419.46, ALogP 0.95, HBA 6, HBD 2, PSA 116.25, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)N2CN(C3CCCCC3)C(=O)C[C@@H]2C(=O)NO)cc1
InChIKey: RCXJWFMVFQBLSC-MRXNPFEDSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 411.48, ALogP 1.08, HBA 6, HBD 2, PSA 116.25, QED 0.55
Compound (SMILES): CN/C(=N\CCSCc1nc[nH]c1C)NC#N
InChIKey: AQIXAKUUQRKLND-UHFFFAOYSA-N
Target: Multidrug and toxin extrusion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96FL8
Assay: Inhibition of human MATE1
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 252.35, ALogP 0.6, HBA 4, HBD 3, PSA 88.89, QED 0.23
Compound (SMILES): CC[C@H]1Nc2cc3nc(O)cc(C(F)(F)F)c3cc2C[C@@H]1C
InChIKey: PJYAGXNGZCEMKT-QPUJVOFHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human androgen receptor (hAR), using dihydrotestosterone as radioligand for competitive binding assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 310.32, ALogP 4.34, HBA 3, HBD 2, PSA 45.15, QED 0.82
Compound (SMILES): COCCN1CN(S(=O)(=O)c2ccc(OC)cc2)[C@@H](C(=O)NO)CC1=O
InChIKey: SUFSQYXUPYDFHG-CYBMUJFWSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 387.41, ALogP -0.6, HBA 7, HBD 2, PSA 125.48, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(C)C)C(=O)C[C@@H]2C(=O)NO)cc1
InChIKey: HTNLSTWGHBHDPS-CQSZACIVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 385.44, ALogP 0.2, HBA 6, HBD 2, PSA 116.25, QED 0.55
Compound (SMILES): CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1OC1CCCCC1
InChIKey: KTDZCOWXCWUPEO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: The compound was evaluated for its inhibitory activity against Prostaglandin G/H synthase 1 using monocytes-like cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 314.36, ALogP 2.68, HBA 5, HBD 1, PSA 98.54, QED 0.67
Compound (SMILES): CC[C@@H]1C[C@H](C)c2cc3c(C(F)(F)F)cc(O)nc3cc2N1
InChIKey: NYRDFCYXZNQWJV-DTWKUNHWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human androgen receptor (hAR), using dihydrotestosterone as radioligand for competitive binding assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 310.32, ALogP 4.66, HBA 3, HBD 2, PSA 45.15, QED 0.81