lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1ccc(CN2CCC(c3cc(-c4ccc(Cl)cc4)no3)CC2)cc1
InChIKey: BKCOTBJYDGSUFC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 387.31, ALogP 6.03, HBA 3, HBD 0, PSA 29.27, QED 0.55
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(Cl)c(Cl)c1
InChIKey: RQTWPNKOATVIPT-IZZDOVSWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit high affinity reuptake of [3H]DA from dopamine transporter into nerve endings synaptosomes
Measurement: Ki = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 352.26, ALogP 4.03, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): O=C(NC(CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: UWBTXICTIMBVNI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity towards sigma receptor by the displacement of [3H]PPP from guinea pig brain
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 469.51, ALogP 3.97, HBA 5, HBD 1, PSA 61.36, QED 0.54
Compound (SMILES): COc1ccc2c(c1)/C(=C/c1[nH]cc3c1CCOC3=O)C(=O)N2
InChIKey: ADERJSHNQMYPEE-GHXNOFRVSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against Cyclin-dependent kinase 2
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 310.31, ALogP 2.23, HBA 4, HBD 2, PSA 80.42, QED 0.66
Compound (SMILES): O=C1C=C(c2ccc(-c3ccccc3)cc2)c2ccccc2C1=O
InChIKey: WDKVIAGARBFBNO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against recombinant human protein-tyrosine phosphatase 1B (PTP1B) using fluorescein diphosphate (FDP) as a substrate
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 310.35, ALogP 4.55, HBA 2, HBD 0, PSA 34.14, QED 0.65
Compound (SMILES): O=C1C=C(C2CCCC2)c2ccccc2C1=O
InChIKey: QWRUWZSPKSIBFG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against recombinant human protein-tyrosine phosphatase 1B (PTP1B) using fluorescein diphosphate (FDP) as a substrate
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 226.27, ALogP 3.03, HBA 2, HBD 0, PSA 34.14, QED 0.69
Compound (SMILES): C[C@@H]1C[C@H](Nc2ccccc2)c2ccccc2N1C(=O)c1ccc(Cl)cc1
InChIKey: MEPJCQOWCCADRL-IERDGZPVSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Aedes aegypti
UniProt: P49880
Assay: Effective concentration for ecdysone-dependent transactivation in mammalian cell line expressing Aedes aegypti ecdysone receptor
Measurement: EC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 376.89, ALogP 5.93, HBA 2, HBD 1, PSA 32.34, QED 0.61
Compound (SMILES): Cc1cc(-c2cc(-c3ccccc3)cc(N3CCC(Cc4ccccc4)CC3)n2)ccc1O
InChIKey: HDMUCANUXXXLNX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Ability to displace [3H]17-beta-estradiol from Estrogen receptor alpha by scintillation proximity assay.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 434.58, ALogP 6.89, HBA 3, HBD 1, PSA 36.36, QED 0.37
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)CN)C(=O)O
InChIKey: ZRVZOBGMZWVJOS-VMXHOPILSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Vitronectin receptor (alpha V beta 3) binding to fibrinogen
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 715.77, ALogP -6.27, HBA 12, HBD 12, PSA 377.08, QED 0.03
Compound (SMILES): C=C(CC[C@]12OC[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: XNIZUTZYASMAAZ-PVWNLEGKSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibition of rat squalene synthase
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 646.73, ALogP 3.43, HBA 10, HBD 4, PSA 186.12, QED 0.12
Compound (SMILES): Nc1ccccc1CO[C@H]1C(=O)Nc2ccc(Cl)cc2[C@@]1(C#CC1CC1)C(F)(F)F
InChIKey: LRVGFKBBNPRITM-PZJWPPBQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 1019 nM (pChEMBL 5.989999771118164)
Descriptors: MW 434.85, ALogP 4.67, HBA 3, HBD 2, PSA 64.35, QED 0.54
Compound (SMILES): CC1CC(C)(C)Nc2ccc(Cc3cnc(N)nc3N)cc21
InChIKey: CZIJDVCPKOMVRI-UHFFFAOYSA-N
Target: Dihydrofolate reductase type 1 (SINGLE PROTEIN), Escherichia coli
UniProt: P00382
Assay: Inhibitory activity against Dihydrofolate reductase in Escherichia coli
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 297.41, ALogP 2.93, HBA 5, HBD 3, PSA 89.85, QED 0.79
Compound (SMILES): NC1=CC(=O)C(=O)c2ccccc21
InChIKey: IGONFFFOEMASIA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against recombinant human protein-tyrosine phosphatase 1B (PTP1B) using fluorescein diphosphate (FDP) as a substrate
Measurement: IC50 = 24590 nM (pChEMBL 4.610000133514404)
Descriptors: MW 173.17, ALogP 0.75, HBA 3, HBD 1, PSA 60.16, QED 0.59
Compound (SMILES): COC(=O)CCC1=C(n2ccc3ccccc32)c2ccc(CCC(=O)OC)cc2C(=O)C1=O
InChIKey: DTCTZXVLZJMBGN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human Protein-tyrosine phosphatase 1B (PTP1B) using fluorescein diphosphate (FDP)
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 445.47, ALogP 3.72, HBA 7, HBD 0, PSA 91.67, QED 0.41
Compound (SMILES): COC(=O)CCC1=C(c2ccccc2)c2cc(CCC(=O)OC)ccc2C(=O)C1=O
InChIKey: URKYSRNODPXFBI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human Protein-tyrosine phosphatase 1B (PTP1B) using fluorescein diphosphate (FDP)
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 406.43, ALogP 3.31, HBA 6, HBD 0, PSA 86.74, QED 0.52
Compound (SMILES): Fc1ccc(SCCCN2CCN(c3ncc(F)cn3)CC2)cc1
InChIKey: XCFMFYBDKYADJX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity towards sigma receptor by the displacement of [3H]PPP from guinea pig brain
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 350.44, ALogP 3.06, HBA 5, HBD 0, PSA 32.26, QED 0.59
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1cccc(Cl)c1Cl
InChIKey: QJUURDMOAUOHOG-YRNVUSSQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit high affinity reuptake of [3H]DA from dopamine transporter into nerve endings synaptosomes
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 352.26, ALogP 4.03, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): Nc1cccc2c1nc(-c1c(F)cccc1F)n2Cc1c(F)cccc1F
InChIKey: DVBVMVZJNSPCMP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase.
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 371.34, ALogP 4.89, HBA 3, HBD 1, PSA 43.84, QED 0.41
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(C(C)C)cc1
InChIKey: KAPVAOFZIVUJFB-MHWRWJLKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity re-uptake of [3H]5-HT (serotonin) into nerve ending synaptosomes
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 325.45, ALogP 3.85, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(OC)cc1
InChIKey: AUIYTQCQFPAFCD-UKTHLTGXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit high affinity reuptake of [3H]DA from dopamine transporter into nerve endings synaptosomes
Measurement: Ki = 3130 nM (pChEMBL 5.5)
Descriptors: MW 313.4, ALogP 2.73, HBA 4, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): CC(C)(C)OC(=O)COc1ccc(CC2=C(n3ccc4ccccc43)c3ccccc3C(=O)C2=O)cc1
InChIKey: QXIAXDPVISIMSJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human Protein-tyrosine phosphatase 1B (PTP1B) using fluorescein diphosphate (FDP)
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 493.56, ALogP 5.63, HBA 6, HBD 0, PSA 74.6, QED 0.26
Compound (SMILES): COC1=CC(=O)C(=O)c2ccccc21
InChIKey: FZPFRAHWZGGZMO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against recombinant human protein-tyrosine phosphatase 1B (PTP1B) using fluorescein diphosphate (FDP) as a substrate
Measurement: IC50 = 29110 nM (pChEMBL 4.539999961853027)
Descriptors: MW 188.18, ALogP 1.44, HBA 3, HBD 0, PSA 43.37, QED 0.63
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1cc2cc(OCCC3CCNCC3)ccc2[nH]1
InChIKey: ZXCIVKBMKMAQIS-QHCPKHFHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of aggregation of human gel-filtered platelets measured by light transmittance method at 37 degrees C.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 514.6, ALogP 2.1, HBA 6, HBD 5, PSA 149.62, QED 0.26
Compound (SMILES): CC1=CC(C)(C)Nc2c1cc(Cc1cnc(N)nc1N)cc2[S+](C)[O-]
InChIKey: MJKWMNDKZZOCPO-UHFFFAOYSA-N
Target: Dihydrofolate reductase type 1 (SINGLE PROTEIN), Escherichia coli
UniProt: P00382
Assay: Inhibitory activity against Dihydrofolate reductase in Escherichia coli
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 357.48, ALogP 2.58, HBA 6, HBD 3, PSA 112.91, QED 0.73
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(C)c(C)c1
InChIKey: DTBKSISFUXOYDT-OQLLNIDSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity re-uptake of [3H]5-HT (serotonin) into nerve ending synaptosomes
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 311.43, ALogP 3.34, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCCCCCC1=CC(=O)C(=O)c2ccccc21
InChIKey: LOGJSTVCVNOIHM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against recombinant human protein-tyrosine phosphatase 1B (PTP1B) using fluorescein diphosphate (FDP) as a substrate
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 242.32, ALogP 3.81, HBA 2, HBD 0, PSA 34.14, QED 0.58
Compound (SMILES): CCOCCN(CCOCC)c1cc(-c2ccccc2)cc(-c2ccc(O)c(C)c2)n1
InChIKey: UDUZAKDLZAVSDS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Ability to displace [3H]17-beta-estradiol from Estrogen receptor alpha by scintillation proximity assay.
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 420.55, ALogP 5.31, HBA 5, HBD 1, PSA 54.82, QED 0.43
Compound (SMILES): CCCN(Cc1ccccn1)c1cc(-c2ccccc2)cc(-c2ccc(O)cc2)n1
InChIKey: OLJCLKKBFIOFSK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Ability to displace [3H]17-beta-estradiol from Estrogen receptor alpha by scintillation proximity assay.
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 395.51, ALogP 5.93, HBA 4, HBD 1, PSA 49.25, QED 0.42
Compound (SMILES): COC(=O)C(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NCCN1CCOCC1
InChIKey: ILVIKHFAJWQSOQ-ZLBDCPSSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of monkey plasma renin
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 772.87, ALogP -0.47, HBA 11, HBD 4, PSA 201.78, QED 0.11
Compound (SMILES): Fc1ccc(-c2ccc(CN3CCN(c4cccc(C(F)(F)F)c4)CC3)[nH]2)cc1
InChIKey: QLTKTGNZPRTRJR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-Spiperone from Dopamine receptor D2 in rat striatum
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 403.42, ALogP 5.16, HBA 2, HBD 1, PSA 22.27, QED 0.61
Compound (SMILES): Cc1ccc(N[C@H]2C[C@@H](C)N(C(=O)c3ccc(C(F)(F)F)cc3)c3ccc(C)cc32)cc1
InChIKey: NFDYGXNXYQNIOW-JPYJTQIMSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Aedes aegypti
UniProt: P49880
Assay: Effective concentration for ecdysone-dependent transactivation in mammalian cell line expressing Aedes aegypti ecdysone receptor
Measurement: EC50 = 4410 nM (pChEMBL 5.360000133514404)
Descriptors: MW 438.49, ALogP 6.91, HBA 2, HBD 1, PSA 32.34, QED 0.48
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc2c1NC(C)(CF)C=C2CF
InChIKey: XGIOTZBUWCNJCW-UHFFFAOYSA-N
Target: Dihydrofolate reductase type 1 (SINGLE PROTEIN), Escherichia coli
UniProt: P00382
Assay: Inhibitory activity against Dihydrofolate reductase in Escherichia coli
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 361.4, ALogP 2.75, HBA 6, HBD 3, PSA 99.08, QED 0.76
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(/C=C2\CN3C4CCC3C(C(=O)OC)C2C4)cc1
InChIKey: XZUDZXKHJXQGMF-AYKLPDECSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit high affinity reuptake of [3H]DA from dopamine transporter into nerve endings synaptosomes
Measurement: Ki = 38900 nM (pChEMBL 4.409999847412109)
Descriptors: MW 488.63, ALogP 3.76, HBA 6, HBD 0, PSA 59.08, QED 0.6
Compound (SMILES): Fc1ccc(CCCCN2CCN(c3ncc(F)cn3)CC2)cc1
InChIKey: UQUNVINPNBJTFF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity towards sigma receptor by the displacement of [3H]PPP from guinea pig brain
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 332.4, ALogP 2.9, HBA 4, HBD 0, PSA 32.26, QED 0.76
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1cc2ccccc2c2ccccc12
InChIKey: SOXPTPGDKHUPLJ-QGOAFFKASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit high affinity reuptake of [3H]DA from dopamine transporter into nerve endings synaptosomes
Measurement: Ki = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 383.49, ALogP 5.03, HBA 3, HBD 0, PSA 29.54, QED 0.46
Compound (SMILES): CNc1cccc2c1nc(-c1c(F)cccc1F)n2Cc1c(F)cccc1F
InChIKey: UATDPISGFUQRMU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase.
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 385.36, ALogP 5.35, HBA 3, HBD 1, PSA 29.85, QED 0.48
Compound (SMILES): Fc1cccc(F)c1Cn1c(-c2c(F)cccc2F)nc2c(Cl)cccc21
InChIKey: CCYYJHGTYFKTFS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase.
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 390.77, ALogP 5.96, HBA 2, HBD 0, PSA 17.82, QED 0.39
Compound (SMILES): Cc1cccc2c1nc(-c1c(F)cccc1F)n2Cc1ccccc1
InChIKey: OCTGKSHCZVWJBI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: The quantity of compound required to reduce WT Reverse transcriptase activity by 50%
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 334.37, ALogP 5.34, HBA 2, HBD 0, PSA 17.82, QED 0.49
Compound (SMILES): Nc1ccnc2ccccc12
InChIKey: FQYRLEXKXQRZDH-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Covalent inhibition of recombinant human His-tagged p47phox SH3A-B domain (151 to 285 residues) expressed in Escherichia coli BL21 (DE3) cells interaction with Cy5-p22phox149-162 incubated for 10 mins by fluorescence polarization competition assay
Measurement: Ki = 1520000 nM (pChEMBL 2.819999933242798)
Descriptors: MW 144.18, ALogP 1.82, HBA 2, HBD 1, PSA 38.91, QED 0.61
Compound (SMILES): O=C(CN1CCC[C@@H](CCC2CCNCC2)C1=O)NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O
InChIKey: XOBFRYRGVGQXQH-ICSRJNTNSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of aggregation of human gel-filtered platelets measured by light transmittance method at 37 degrees C.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 494.61, ALogP 0.55, HBA 6, HBD 4, PSA 144.91, QED 0.35
Compound (SMILES): O=C(O)CCCC/C=C(/c1ccc(-c2nc(C(=O)NCCCCC3CCCCC3)co2)cc1)c1cccnc1
InChIKey: ZNRZNAHHOIANAO-MUXKCCDJSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane receptor antagonism was determined using a human platelet binding assay
Measurement: Kd = 146.6 nM (pChEMBL 6.829999923706055)
Descriptors: MW 529.68, ALogP 7.29, HBA 5, HBD 2, PSA 105.32, QED 0.21
Compound (SMILES): COc1cc2ccccc2cc1CC(=O)CC1CCN(Cc2ccccc2)CC1
InChIKey: JHEWFMBHEZGSRS-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity against cloned human Dopamine receptor D4 using [3H]nemonapride as radioligand
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 387.52, ALogP 5.26, HBA 3, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): c1ccc(-c2ccc(CN3CCN(c4cccc5c4OCCCO5)CC3)[nH]2)cc1
InChIKey: FUNCKYBIXPVXIG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-Spiperone from Dopamine receptor D2 in rat striatum
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 389.5, ALogP 4.17, HBA 4, HBD 1, PSA 40.73, QED 0.73
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc2ccc3cccc4ccc1c2c34
InChIKey: ANLHBKWHZRLXRB-DEDYPNTBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit high affinity reuptake of [3H]DA from dopamine transporter into nerve endings synaptosomes
Measurement: Ki = 9920 nM (pChEMBL 5)
Descriptors: MW 407.51, ALogP 5.62, HBA 3, HBD 0, PSA 29.54, QED 0.32
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc2ccccc2c1
InChIKey: XVOOTZXSASFQRD-GZTJUZNOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit high affinity reuptake of [3H]DA from dopamine transporter into nerve endings synaptosomes
Measurement: Ki = 735 nM (pChEMBL 6.130000114440918)
Descriptors: MW 333.43, ALogP 3.88, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): Cc1cc(-c2cc(-c3ccccc3)cc(N(C)CC(C)C)n2)ccc1O
InChIKey: BFQHXILWHBWRRV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Ability to displace [3H]17-beta-estradiol from Estrogen receptor alpha by scintillation proximity assay.
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 346.47, ALogP 5.52, HBA 3, HBD 1, PSA 36.36, QED 0.66
Compound (SMILES): Cc1cc(-c2cc(-c3ccccc3)cc(N(C)Cc3cccc4ccccc34)n2)ccc1O
InChIKey: LJASMGFZSABLPZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Ability to displace [3H]17-beta-estradiol from Estrogen receptor alpha by scintillation proximity assay.
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 430.55, ALogP 7.22, HBA 3, HBD 1, PSA 36.36, QED 0.32
Compound (SMILES): O=S1(=O)Nc2ccc(Cl)cc2C(C#CC2CC2)(C2CC2)N1
InChIKey: HPHZZAFKMHGJKQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: The compound was evaluated for the inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 35870 nM (pChEMBL 4.449999809265137)
Descriptors: MW 322.82, ALogP 2.62, HBA 2, HBD 2, PSA 58.2, QED 0.78
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1cccc2ccccc12
InChIKey: JKAFFXOGVDWHNS-LFIBNONCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit high affinity reuptake of [3H]DA from dopamine transporter into nerve endings synaptosomes
Measurement: Ki = 9720 nM (pChEMBL 5.010000228881836)
Descriptors: MW 333.43, ALogP 3.88, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COc1ccc(C2=CC(=O)C(=O)c3ccccc32)cc1
InChIKey: GZNUWDLNSFISCL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against recombinant human protein-tyrosine phosphatase 1B (PTP1B) using fluorescein diphosphate (FDP) as a substrate
Measurement: IC50 = 5240 nM (pChEMBL 5.28000020980835)
Descriptors: MW 264.28, ALogP 2.89, HBA 3, HBD 0, PSA 43.37, QED 0.78
Compound (SMILES): O=C1C=C(c2cc(Cl)ccc2Cl)c2ccccc2C1=O
InChIKey: NUJLAOQTTZHVFF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against recombinant human protein-tyrosine phosphatase 1B (PTP1B) using fluorescein diphosphate (FDP) as a substrate
Measurement: IC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 303.14, ALogP 4.19, HBA 2, HBD 0, PSA 34.14, QED 0.74
Compound (SMILES): C[C@@H]1C[C@H](Nc2ccc(F)cc2)c2cc(F)ccc2N1C(=O)c1ccc(Cl)cc1
InChIKey: WTBVRUDVERRJSI-SZNDQCEHSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Aedes aegypti
UniProt: P49880
Assay: Effective concentration for ecdysone-dependent transactivation in mammalian cell line expressing Aedes aegypti ecdysone receptor
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 412.87, ALogP 6.21, HBA 2, HBD 1, PSA 32.34, QED 0.55
Compound (SMILES): CCOC(=O)CCC1=C(c2ccccc2)c2ccccc2C(=O)C1=O
InChIKey: BMBKAIQJRPDQLK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human Protein-tyrosine phosphatase 1B (PTP1B) using fluorescein diphosphate (FDP)
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 334.37, ALogP 3.6, HBA 4, HBD 0, PSA 60.44, QED 0.62
Compound (SMILES): C=C(CC[C@]12OC[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](O)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: ZCMJGEGLYJAGHL-QWJKKZGVSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibition of rat squalene synthase
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 494.49, ALogP 0.25, HBA 9, HBD 5, PSA 180.05, QED 0.22
Compound (SMILES): CC(=O)N(C)c1cccc2c1nc(-c1c(F)cccc1F)n2Cc1c(F)cccc1F
InChIKey: LMRDHVZYHUDQGW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase.
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 427.4, ALogP 5.29, HBA 3, HBD 0, PSA 38.13, QED 0.42
Compound (SMILES): O=C1C=C(C2CCCCC2)c2ccccc2C1=O
InChIKey: BLDVOPPOHQOEHQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against recombinant human protein-tyrosine phosphatase 1B (PTP1B) using fluorescein diphosphate (FDP) as a substrate
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 240.3, ALogP 3.42, HBA 2, HBD 0, PSA 34.14, QED 0.7
Compound (SMILES): CC(C)C#CC1(C(C)C)NS(=O)(=O)Nc2ccc(Cl)cc21
InChIKey: UINCOYXYKVUHAV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: The compound was evaluated for the inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 326.85, ALogP 3.11, HBA 2, HBD 2, PSA 58.2, QED 0.78
Compound (SMILES): C[C@@H]1C[C@H](Nc2ccc(F)cc2)c2cc(F)ccc2N1C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: XLSVHXBAFPMFTL-SZNDQCEHSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Aedes aegypti
UniProt: P49880
Assay: Effective concentration for ecdysone-dependent transactivation in mammalian cell line expressing Aedes aegypti ecdysone receptor
Measurement: EC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 446.42, ALogP 6.58, HBA 2, HBD 1, PSA 32.34, QED 0.46
Compound (SMILES): N=C(N)Nc1cccc(C(=O)NNC(=O)NC(CC(=O)O)c2ccccc2)c1
InChIKey: DRAZWXSJTKLZTP-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of binding to alphaV-beta3 integrin
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 384.4, ALogP 1.15, HBA 4, HBD 7, PSA 169.43, QED 0.22
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)O
InChIKey: AYFVYJQAPQTCCC-GBXIJSLDSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 119.12, ALogP -1.22, HBA 3, HBD 3, PSA 83.55, QED 0.43
Compound (SMILES): O=C(O)CCCC/C=C(\c1cccnc1)c1ccccc1-c1nc(C(=O)NCCCCC2CCCCC2)co1
InChIKey: STKBASKYRYYRSC-WGOQTCKBSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane receptor antagonism was determined using a human platelet binding assay
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 529.68, ALogP 7.29, HBA 5, HBD 2, PSA 105.32, QED 0.21
Compound (SMILES): O=C(O)CCCC/C=C(\c1cccnc1)c1cccc(-c2nc(C(=O)NCCCCC3CCCCC3)co2)c1
InChIKey: LMSWDFLNAYPJJD-QRQIAZFYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane receptor antagonism was determined using a human platelet binding assay
Measurement: Kd = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 529.68, ALogP 7.29, HBA 5, HBD 2, PSA 105.32, QED 0.21
Compound (SMILES): COC(=O)c1ccc(C2=CC(=O)C(=O)c3ccccc32)cc1
InChIKey: BRCFETUVTSSJSP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against recombinant human protein-tyrosine phosphatase 1B (PTP1B) using fluorescein diphosphate (FDP) as a substrate
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 292.29, ALogP 2.67, HBA 4, HBD 0, PSA 60.44, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)N2c3ccc(F)cc3[C@@H](Nc3ccc(F)cc3)C[C@H]2C)cc1
InChIKey: RAUUISLVMFNBHF-ZHRRBRCNSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Aedes aegypti
UniProt: P49880
Assay: Effective concentration for ecdysone-dependent transactivation in mammalian cell line expressing Aedes aegypti ecdysone receptor
Measurement: EC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 392.45, ALogP 5.87, HBA 2, HBD 1, PSA 32.34, QED 0.6
Compound (SMILES): C[C@@H]1C[C@H](Nc2ccc(F)cc2)c2cc(F)ccc2N1C(=O)c1cccc(C(F)(F)F)c1
InChIKey: QEINCZRZFQRACL-SZNDQCEHSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Aedes aegypti
UniProt: P49880
Assay: Effective concentration for ecdysone-dependent transactivation in mammalian cell line expressing Aedes aegypti ecdysone receptor
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 446.42, ALogP 6.58, HBA 2, HBD 1, PSA 32.34, QED 0.46
Compound (SMILES): CN1CCOC(COc2cccc3c2OCC(C#N)=C3)C1
InChIKey: JFKFBTIILJSLHQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity against 5-hydroxytryptamine 1B receptor in membranes of Rat cerebral cortex
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 286.33, ALogP 1.7, HBA 5, HBD 0, PSA 54.72, QED 0.85
Compound (SMILES): COC(=O)CCc1ccc2c(c1)C(n1ccc3ccccc31)=CC(=O)C2=O
InChIKey: NZJGCFHEXCJFQX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human Protein-tyrosine phosphatase 1B (PTP1B) using fluorescein diphosphate (FDP)
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 359.38, ALogP 3.4, HBA 5, HBD 0, PSA 65.37, QED 0.53
Compound (SMILES): Cc1ccccc1-c1cc(-c2ccc(O)cc2)nc(N(C)CCc2ccccc2)c1
InChIKey: PNRRSDWBCUPCNL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Ability to displace [3H]17-beta-estradiol from Estrogen receptor alpha by scintillation proximity assay.
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 394.52, ALogP 6.11, HBA 3, HBD 1, PSA 36.36, QED 0.43
Compound (SMILES): Fc1cccc(F)c1Cn1c(-c2c(F)cccc2F)nc2ccccc21
InChIKey: MDIRLWZOKMHIJZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Cross Resistance (antiviral activity) with NL4-3(WT) NNRTI (Non nucleoside reverse transcriptase inhibitor) resistant HIV isolate from cytopathic cell killing assay
Measurement: EC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 356.32, ALogP 5.31, HBA 2, HBD 0, PSA 17.82, QED 0.46
Compound (SMILES): O=C(O)CCC/C=C(\c1ccc(-c2nc(C(=O)NCCCCC3CCCCC3)co2)cc1)c1cccnc1
InChIKey: UICLKHCKXGFMBB-UVHMKAGCSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane receptor antagonism was determined using a human platelet binding assay
Measurement: Kd = 33.3 nM (pChEMBL 7.480000019073486)
Descriptors: MW 515.65, ALogP 6.9, HBA 5, HBD 2, PSA 105.32, QED 0.24
Compound (SMILES): O=C(O)CC/C=C(\c1ccc(-c2nc(C(=O)NCCCCC3CCCCC3)co2)cc1)c1cccnc1
InChIKey: SYUFSKPOVFADFD-RPPGKUMJSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane receptor antagonism was determined using a human platelet binding assay
Measurement: Kd = 93.3 nM (pChEMBL 7.03000020980835)
Descriptors: MW 501.63, ALogP 6.51, HBA 5, HBD 2, PSA 105.32, QED 0.27
Compound (SMILES): O=C(O)CCCC/C=C(\c1cccnc1)c1ccccc1C1=N[C@@H](C(=O)NCCCCC2CCCCC2)CO1
InChIKey: XJQSQMOUIAVWJO-YIECNSLDSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane receptor antagonism was determined using a human platelet binding assay
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 531.7, ALogP 6.17, HBA 5, HBD 2, PSA 100.88, QED 0.28
Compound (SMILES): O=C(O)CCCC/C=C(\c1cccnc1)c1cccc(C2=N[C@@H](C(=O)NCCCCC3CCCCC3)CO2)c1
InChIKey: IUIKKXJIHSJKKO-FHGOPSEHSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane receptor antagonism was determined using a human platelet binding assay
Measurement: Kd = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 531.7, ALogP 6.17, HBA 5, HBD 2, PSA 100.88, QED 0.28
Compound (SMILES): CCOC(=O)COc1ccccc1C1=CC(=O)C(=O)c2ccccc21
InChIKey: YZFFHVCYARSRCC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against recombinant human protein-tyrosine phosphatase 1B (PTP1B) using fluorescein diphosphate (FDP) as a substrate
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 336.34, ALogP 2.83, HBA 5, HBD 0, PSA 69.67, QED 0.62
Compound (SMILES): Cc1ccc(N[C@H]2C[C@@H](C)N(C(=O)c3ccccc3C(F)(F)F)c3ccc(C)cc32)cc1
InChIKey: CVBHDWJVOPGPSJ-JPYJTQIMSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Aedes aegypti
UniProt: P49880
Assay: Effective concentration for ecdysone-dependent transactivation in mammalian cell line expressing Aedes aegypti ecdysone receptor
Measurement: EC50 = 33300 nM (pChEMBL 4.480000019073486)
Descriptors: MW 438.49, ALogP 6.91, HBA 2, HBD 1, PSA 32.34, QED 0.48
Compound (SMILES): Cc1ccc(N[C@H]2C[C@@H](C)N(C(=O)c3ccccc3)c3ccc(C)cc32)cc1
InChIKey: GSUPFBPLFYOOLO-XXBNENTESA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Aedes aegypti
UniProt: P49880
Assay: Effective concentration for ecdysone-dependent transactivation in mammalian cell line expressing Aedes aegypti ecdysone receptor
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 370.5, ALogP 5.9, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): COc1ccc(C(=O)N2c3ccc(F)cc3[C@@H](Nc3ccc(F)cc3)C[C@H]2C)cc1
InChIKey: MIEGTLCGWZYDRN-QRQCRPRQSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Aedes aegypti
UniProt: P49880
Assay: Effective concentration for ecdysone-dependent transactivation in mammalian cell line expressing Aedes aegypti ecdysone receptor
Measurement: EC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 408.45, ALogP 5.57, HBA 3, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): CC1CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: DGCGMYNLCDVYMB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards cloned human Dopamine receptor D2 stably expressed in CHO cells was evaluated using [3H]spiperone as radioligand
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 228.34, ALogP 3.4, HBA 1, HBD 1, PSA 19.03, QED 0.83
Compound (SMILES): c1ccc2c(CN3CCCCC3)c[nH]c2c1
InChIKey: HPKXPFRRVVWAPD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards cloned human Dopamine receptor D2 stably expressed in CHO cells was evaluated using [3H]spiperone as radioligand
Measurement: Ki > 1300 nM (pChEMBL 5.886000156402588)
Descriptors: MW 214.31, ALogP 3.15, HBA 1, HBD 1, PSA 19.03, QED 0.81
Compound (SMILES): CC(=O)Nc1cccc2c1nc(-c1c(F)cccc1F)n2Cc1c(F)cccc1F
InChIKey: SBIZKLILLFBQJK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase.
Measurement: EC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 413.37, ALogP 5.27, HBA 3, HBD 1, PSA 46.92, QED 0.46
Compound (SMILES): O=Cc1cccc2c1nc(-c1c(F)cccc1F)n2Cc1c(F)cccc1F
InChIKey: DABSVOFHWWOBPI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase.
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 384.33, ALogP 5.12, HBA 3, HBD 0, PSA 34.89, QED 0.36
Compound (SMILES): CC(=O)OCc1cccc2c1nc(-c1c(F)cccc1F)n2Cc1c(F)cccc1F
InChIKey: OEFKKIOENWZRER-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase.
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 428.38, ALogP 5.37, HBA 4, HBD 0, PSA 44.12, QED 0.32
Compound (SMILES): NC(=O)c1cccc2c1nc(-c1c(F)cccc1F)n2Cc1c(F)cccc1F
InChIKey: XLASIXRCZDFALS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase.
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 399.35, ALogP 4.41, HBA 3, HBD 1, PSA 60.91, QED 0.52
Compound (SMILES): O=C1C=C(c2cc(F)ccc2F)c2ccccc2C1=O
InChIKey: VACHASKRNSXSIM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against recombinant human protein-tyrosine phosphatase 1B (PTP1B) using fluorescein diphosphate (FDP) as a substrate
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 270.23, ALogP 3.16, HBA 2, HBD 0, PSA 34.14, QED 0.75
Compound (SMILES): N#CC1=Cc2cccc(OCC3CNCCO3)c2CC1
InChIKey: JXVIIJRTZNVEBC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity against 5-hydroxytryptamine 1B receptor in membranes of Rat cerebral cortex
Measurement: Ki = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 270.33, ALogP 1.91, HBA 4, HBD 1, PSA 54.28, QED 0.91
Compound (SMILES): O=C(O)CCCC/C=C(\c1ccc(C2=N[C@H](C(=O)NCC3CC3)CO2)cc1)c1cccnc1
InChIKey: CEBNOBKZSVKJSX-RRAPWRIQSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane receptor antagonism was determined using a human platelet binding assay
Measurement: Kd = 1122.6 nM (pChEMBL 5.949999809265137)
Descriptors: MW 447.54, ALogP 3.83, HBA 5, HBD 2, PSA 100.88, QED 0.51
Compound (SMILES): N#CC1=Cc2cccc(OCC3CCCNC3)c2OC1
InChIKey: GSIHJCKIZQKKDT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity against 5-hydroxytryptamine 1B receptor in membranes of Rat cerebral cortex
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 270.33, ALogP 2.36, HBA 4, HBD 1, PSA 54.28, QED 0.92
Compound (SMILES): COc1cc2ccccc2cc1OC(=O)CC1CCN(Cc2ccccc2)CC1
InChIKey: UQIKQRCCSPBTRS-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity against cloned human Dopamine receptor D4 using [3H]nemonapride as radioligand
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 389.5, ALogP 5.06, HBA 4, HBD 0, PSA 38.77, QED 0.44
Compound (SMILES): CN(CCc1ccccc1)c1cc(-c2ccc(O)cc2)cc(-c2ccc(O)cc2)n1
InChIKey: SEAGICQGKLIWII-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Ability to displace [3H]17-beta-estradiol from Estrogen receptor alpha by scintillation proximity assay.
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 396.49, ALogP 5.51, HBA 4, HBD 2, PSA 56.59, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(-c3cccc(Cl)c3)[nH]2)CC1
InChIKey: MMOBVFCLEWJYLP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-Spiperone from Dopamine receptor D2 in rat striatum
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 381.91, ALogP 4.67, HBA 3, HBD 1, PSA 31.5, QED 0.7
Compound (SMILES): c1ccc(N2CCN(Cc3ccc[nH]3)CC2)cc1
InChIKey: DCDSVYQQSBWIRG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Ability to displace [3H]SCH-23,390 radioligand from bovine Dopamine receptor D1
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 241.34, ALogP 2.34, HBA 2, HBD 1, PSA 22.27, QED 0.89
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: LLBLNMUONVVVPG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human D2L receptor expressed in HEK cell membrane after 90 mins by scintillation counting analysis
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 340.85, ALogP 4.3, HBA 2, HBD 2, PSA 39.26, QED 0.75
Compound (SMILES): Ic1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: OOEUHRGMLFVKQO-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 418.28, ALogP 3.49, HBA 3, HBD 1, PSA 35.16, QED 0.66
Compound (SMILES): O=C(OCC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1
InChIKey: PXPJPNJJCSZAJM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity against cloned human Dopamine receptor D4 using [3H]nemonapride as radioligand
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 343.85, ALogP 4.41, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): COc1cc2ccccc2cc1C(=O)NC1CCN(Cc2ccccc2)C1
InChIKey: MHBUXFIHOVRGPW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity against cloned human Dopamine receptor D4 using [3H]nemonapride as radioligand
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 360.46, ALogP 3.85, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): Cc1cc(-c2cc(-c3ccccc3)cc(N(CCc3ccccc3)Cc3ccccc3)n2)ccc1O
InChIKey: NNSHOBXASKSVQK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Ability to displace [3H]17-beta-estradiol from Estrogen receptor alpha by scintillation proximity assay.
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 470.62, ALogP 7.68, HBA 3, HBD 1, PSA 36.36, QED 0.25
Compound (SMILES): CCN(Cc1ccncc1)c1cc(-c2ccccc2)cc(-c2ccc(O)c(C)c2)n1
InChIKey: TZDQHXIZIDYOCH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Ability to displace [3H]17-beta-estradiol from Estrogen receptor alpha by scintillation proximity assay.
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 395.51, ALogP 5.85, HBA 4, HBD 1, PSA 49.25, QED 0.44
Compound (SMILES): O=C(O)CCCC/C=C(\c1ccc(C2=N[C@H](C(=O)NCc3ccccc3)CO2)cc1)c1cccnc1
InChIKey: OEDGMHFIXBEKAB-NFPRBCDZSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane receptor antagonism was determined using a human platelet binding assay
Measurement: Kd = 378.6 nM (pChEMBL 6.420000076293945)
Descriptors: MW 483.57, ALogP 4.62, HBA 5, HBD 2, PSA 100.88, QED 0.39
Compound (SMILES): COc1cc2ccccc2cc1C(=O)OCC1CCN(Cc2ccccc2)CC1
InChIKey: AZPBLAHLAZJEKV-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity against cloned human Dopamine receptor D4 using [3H]nemonapride as radioligand
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 389.5, ALogP 4.92, HBA 4, HBD 0, PSA 38.77, QED 0.56
Compound (SMILES): COc1cc2ccccc2cc1OCCC1CCN(Cc2ccccc2)CC1
InChIKey: PGECDPZDSONJJV-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity against cloned human Dopamine receptor D4 using [3H]nemonapride as radioligand
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 375.51, ALogP 5.53, HBA 3, HBD 0, PSA 21.7, QED 0.54
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: ZEQLKYSQIAZNOS-NOLJZWGESA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of IL-1 beta converting enzyme
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 437.45, ALogP 0.49, HBA 6, HBD 5, PSA 171.13, QED 0.33
Compound (SMILES): O=C(O)CCCC/C=C(/c1cccnc1)c1cccc(-c2nc(C(=O)NCCCCC3CCCCC3)co2)c1
InChIKey: LMSWDFLNAYPJJD-OGLMXYFKSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane receptor antagonism was determined using a human platelet binding assay
Measurement: Kd = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 529.68, ALogP 7.29, HBA 5, HBD 2, PSA 105.32, QED 0.21
Compound (SMILES): O=C(O)CCCC/C=C(/c1ccc(C2=N[C@@H](C(=O)NCCCCC3CCCCC3)CO2)cc1)c1cccnc1
InChIKey: LTCQRNQPODCPAS-NHFJQHJOSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane receptor antagonism was determined using a human platelet binding assay
Measurement: Kd = 51.6 nM (pChEMBL 7.289999961853027)
Descriptors: MW 531.7, ALogP 6.17, HBA 5, HBD 2, PSA 100.88, QED 0.28
Compound (SMILES): O=C(O)CCCC/C=C(\c1ccc(C2=N[C@H](C(=O)NCCCCC3CCCCC3)CO2)cc1)c1cccnc1
InChIKey: LTCQRNQPODCPAS-IMDLGZNOSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane receptor antagonism was determined using a human platelet binding assay
Measurement: Kd = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 531.7, ALogP 6.17, HBA 5, HBD 2, PSA 100.88, QED 0.28
Compound (SMILES): O=C1C=C(S(=O)(=O)[O-])c2ccccc2C1=O.[Na+]
InChIKey: UBLXEEBHYISRFM-UHFFFAOYSA-M
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against recombinant human protein-tyrosine phosphatase 1B (PTP1B) using fluorescein diphosphate (FDP) as a substrate
Measurement: IC50 = 5290 nM (pChEMBL 5.28000020980835)
Descriptors: MW 238.22, ALogP 0.68, HBA 4, HBD 1, PSA 88.51, QED 0.57
Compound (SMILES): O=C1C=C(OCCCO)c2ccccc2C1=O
InChIKey: OQZTXAMDXRJOTA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against recombinant human protein-tyrosine phosphatase 1B (PTP1B) using fluorescein diphosphate (FDP) as a substrate
Measurement: IC50 = 36470 nM (pChEMBL 4.440000057220459)
Descriptors: MW 232.24, ALogP 1.19, HBA 4, HBD 1, PSA 63.6, QED 0.63
Compound (SMILES): CC(C)(C)NC(=O)Nc1nc2nc(N)ncc2cc1-c1c(Cl)cccc1Cl
InChIKey: RRWSNCZYJCOEFX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of C-src tyrosine kinase
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 405.29, ALogP 4.5, HBA 5, HBD 3, PSA 105.82, QED 0.58
Compound (SMILES): Cc1nc(N)sc1CCN
InChIKey: LHVRFUVVRXGZPV-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at guinea pig H2R-Gsalphas expressed in Sf9 cells at 0.1 nM to 10 uM by steady state GTPase activity assay
Measurement: EC50 = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 157.24, ALogP 0.53, HBA 4, HBD 2, PSA 64.93, QED 0.66
Compound (SMILES): CC(C)c1ccc2nc3ccc(C(=O)NC(C)(C)CCCc4cccnc4)cn3c(=O)c2c1
InChIKey: PIHSLUSOHXASIC-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Ability to inhibit platelet activating factor (PAF) binding to platelets by 50% was determined by using [3H]PAF as radioligand
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 442.56, ALogP 4.9, HBA 5, HBD 1, PSA 76.36, QED 0.41
Compound (SMILES): CCC1CCCCN1C(=O)C(NC(C)=O)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: UQZKUCCETSAJQQ-SNCKBNSDSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: In vitro inhibitory activity against influenza neuraminidase B
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 381.48, ALogP 0.04, HBA 4, HBD 4, PSA 151.11, QED 0.38
Compound (SMILES): COCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)N[C@H]2CC[C@@H](N3CCC(c4ccccc4C#N)CC3)C2)C(=O)N1
InChIKey: JWAHBXONODWUEH-CTWZREHQSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]HEAT from human Alpha-1B adrenergic receptor stably expressed in LM cells
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 607.66, ALogP 4.49, HBA 7, HBD 2, PSA 124, QED 0.44
Compound (SMILES): C[C@H]1C2Cc3ccc(C(N)=O)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: FAVQVALXVLMHLE-BKBNBNODSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from Opioid receptor delta 1 of guinea pig brain membranes
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 298.43, ALogP 2.72, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): CC(N)(C(=O)O)c1ccc(C(=O)O)cc1
InChIKey: DNCAZYRLRMTVSF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Antagonist potency against cloned Metabotropic glutamate receptor 2
Measurement: Ki = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 209.2, ALogP 0.64, HBA 3, HBD 3, PSA 100.62, QED 0.68
Compound (SMILES): CC(N)(C(=O)O)C1CC1C(=O)O
InChIKey: KFACHLANPCGTFI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Inhibitory concentration required for antagonistic activity at Metabotropic glutamate receptor 3
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 173.17, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.53