lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC(CCCN1CCN(c2ncc(F)cn2)CC1)C1CCCCC1)c1ccc(F)cc1
InChIKey: ALIDGGPSZBTFKS-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 > 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 457.57, ALogP 4.04, HBA 5, HBD 1, PSA 61.36, QED 0.65
Compound (SMILES): NC(CCCN1CCN(c2ncc(F)cn2)CC1)C1CCCCC1
InChIKey: NZNCPUIWHKCOGJ-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 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 335.47, ALogP 2.43, HBA 5, HBD 1, PSA 58.28, QED 0.87
Compound (SMILES): O=S(=O)(NC(CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)c2ccccc12)c1ccc(F)cc1
InChIKey: WAVNYDQCLSMZEP-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 > 1 nM (pChEMBL 9)
Descriptors: MW 555.63, ALogP 4.67, HBA 6, HBD 1, PSA 78.43, QED 0.32
Compound (SMILES): COc1ccc(C(=O)N2c3ccc(C)cc3[C@@H](Nc3ccc(C)cc3)C[C@H]2C)cc1
InChIKey: DDXMTFWTSYUWID-DVECYGJZSA-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 = 5320 nM (pChEMBL 5.269999980926514)
Descriptors: MW 400.52, ALogP 5.9, HBA 3, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)c3ccccc3F)C(=O)N12
InChIKey: KXAUXHBXAIZBIR-RCBQFDQVSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Reversible Inhibition constants against IL-1 beta converting enzyme (ICE)
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 462.43, ALogP -0.39, HBA 6, HBD 3, PSA 153.19, QED 0.47
Compound (SMILES): O=C(O)CCCC/C=C(/c1cccnc1)c1ccccc1C1=N[C@@H](C(=O)NCCCCC2CCCCC2)CO1
InChIKey: XJQSQMOUIAVWJO-CWJUKMOQSA-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 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 531.7, ALogP 6.17, HBA 5, HBD 2, PSA 100.88, QED 0.28
Compound (SMILES): O=C(O)C[C@H](NC(=O)CN1CCc2ccc(N3CCNCC3)cc2C1=O)c1cccnc1
InChIKey: SUTFGPKMGSBIER-FQEVSTJZSA-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 437.5, ALogP 0.82, HBA 6, HBD 3, PSA 114.87, QED 0.59
Compound (SMILES): Cc1cc(N(C)C)nc2ccc(Cc3cnc(N)nc3N)cc12
InChIKey: YJBFILOZJHIMBB-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.39, ALogP 2.15, HBA 6, HBD 2, PSA 93.95, QED 0.77
Compound (SMILES): CCc1cc(Cc2cnc(N)nc2N)cc2c1NC(C)(C)C=C2C
InChIKey: HKYABJILRFCIHU-UHFFFAOYSA-N
Target: Dihydrofolate reductase type 1 (SINGLE PROTEIN), Escherichia coli
UniProt: P00382
Assay: Inhibitory activity against Dihydrofolate reductase in Escherichia coli
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 323.44, ALogP 3.4, HBA 5, HBD 3, PSA 89.85, QED 0.81
Compound (SMILES): CC(=O)OC(CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1
InChIKey: XRTNIJWWOGBHSQ-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 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 390.43, ALogP 2.96, HBA 6, HBD 0, PSA 58.56, QED 0.68
Compound (SMILES): OC(CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)c2ccccc12
InChIKey: OEFVEVVRLIJZJF-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 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 398.46, ALogP 3.54, HBA 5, HBD 1, PSA 52.49, QED 0.69
Compound (SMILES): CCOC(=O)CCC1=C(n2ccc3ccccc32)c2ccccc2C(=O)C1=O
InChIKey: WXJAHEBMMMFTQL-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 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 373.41, ALogP 4.01, HBA 5, HBD 0, PSA 65.37, QED 0.5
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc2c(N(C)C)cc(C)nc12
InChIKey: RYQAESQAKKCAGW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against Dihydrofolate reductase in rat liver
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 338.42, ALogP 2.16, HBA 7, HBD 2, PSA 103.18, QED 0.75
Compound (SMILES): Cc1cc(N2CCOCC2)nc2c(C)cc(Cc3cnc(N)nc3N)cc12
InChIKey: OUIVRNQEJALWSZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against Dihydrofolate reductase in Escherichia coli
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 364.45, ALogP 2.23, HBA 7, HBD 2, PSA 103.18, QED 0.73
Compound (SMILES): Nc1ccc2ccccc2n1
InChIKey: GCMNJUJAKQGROZ-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 = 428000 nM (pChEMBL 3.369999885559082)
Descriptors: MW 144.18, ALogP 1.82, HBA 2, HBD 1, PSA 38.91, QED 0.61
Compound (SMILES): COc1cccc2c1nc(-c1c(F)cccc1F)n2Cc1c(F)cccc1F
InChIKey: YEFVOKDOLXVJEU-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 386.35, ALogP 5.32, HBA 3, HBD 0, PSA 27.05, QED 0.44
Compound (SMILES): CCCCCCOC(=O)C(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@H](O)CC(C)C
InChIKey: GELLBVGZLHOKSY-WGOIPULFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of monkey plasma renin
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 724.96, ALogP 2.6, HBA 9, HBD 5, PSA 183.6, QED 0.07
Compound (SMILES): C=CCOC(=O)C(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@H](O)CC(C)C
InChIKey: UGLJRUMYBWSFLY-XLJRMFMJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of monkey plasma renin
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 680.87, ALogP 1.2, HBA 9, HBD 5, PSA 183.6, QED 0.09
Compound (SMILES): NC(CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)c2ccccc12
InChIKey: SSHITTRBCXPLJT-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 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 397.47, ALogP 3.51, HBA 5, HBD 1, PSA 58.28, QED 0.69
Compound (SMILES): C#C[C@H](CC(=O)O)NC(=O)CN1CCc2ccc(N3CCNCC3)cc2C1=O
InChIKey: QTVKUFZTCJLGEJ-OAHLLOKOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of gel filtered platelet aggregation induced by ADP.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 384.44, ALogP -0.31, HBA 5, HBD 3, PSA 101.98, QED 0.58
Compound (SMILES): C#C[C@H](CC(=O)O)NC(=O)CN1CCC[C@@H](CCC2CCNCC2)C1=O
InChIKey: KTHYBTKKKGIYPR-JKSUJKDBSA-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 363.46, ALogP 0.6, HBA 4, HBD 3, PSA 98.74, QED 0.55
Compound (SMILES): CC1=CC(C)(C)Nc2c(Cl)cc(Cc3cnc(N)nc3N)cc21
InChIKey: OROOCWGRYQICCX-UHFFFAOYSA-N
Target: Dihydrofolate reductase type 1 (SINGLE PROTEIN), Escherichia coli
UniProt: P00382
Assay: Inhibitory activity against Dihydrofolate reductase in Escherichia coli
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 329.84, ALogP 3.49, HBA 5, HBD 3, PSA 89.85, QED 0.78
Compound (SMILES): COc1cc(C)nc2c(OC)cc(Cc3cnc(N)nc3N)cc12
InChIKey: LLBXUDUWEWTJRQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against Dihydrofolate reductase in Escherichia coli
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 325.37, ALogP 2.11, HBA 7, HBD 2, PSA 109.17, QED 0.76
Compound (SMILES): CCCCCc1cc(OC)c2cc(Cc3cnc(N)nc3N)cc(OC)c2n1
InChIKey: JWCAEMXGSNFXQU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against Dihydrofolate reductase in Escherichia coli
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 381.48, ALogP 3.53, HBA 7, HBD 2, PSA 109.17, QED 0.57
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(Br)c(Cl)c1
InChIKey: GBSHIUSLZXGHTO-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 = 5420 nM (pChEMBL 5.269999980926514)
Descriptors: MW 396.71, ALogP 4.14, HBA 3, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): Cc1cc(N(C)C)nc2c(C)cc(Cc3cnc(N)nc3N)cc12
InChIKey: BADIQHYQUJTUCI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against Dihydrofolate reductase in Escherichia coli
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 322.42, ALogP 2.46, HBA 6, HBD 2, PSA 93.95, QED 0.77
Compound (SMILES): Fc1cnc(N2CCN(CCCCC3CCCCC3)CC2)nc1
InChIKey: SOCOTIMMSIYXNA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards serotonin 5-HT1A receptor by the displacement of [3H]8-OH-DPAT from rat hippocampus
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 320.46, ALogP 3.49, HBA 4, HBD 0, PSA 32.26, QED 0.75
Compound (SMILES): Cc1ccc(N[C@H]2C[C@@H](C)N(C(=O)c3ccccc3C)c3ccc(C)cc32)cc1
InChIKey: PCYUVGIXKYENDH-YKSBVNFPSA-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 = 8710 nM (pChEMBL 5.059999942779541)
Descriptors: MW 384.52, ALogP 6.2, HBA 2, HBD 1, PSA 32.34, QED 0.58
Compound (SMILES): Cc1cccc2c1nc(-c1c(F)cccc1F)n2Cc1c(F)cccc1F
InChIKey: JIYRSPUMGRIYBL-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 370.35, ALogP 5.62, HBA 2, HBD 0, PSA 17.82, QED 0.43
Compound (SMILES): O=[N+]([O-])c1cccc2c1nc(-c1c(F)cccc1F)n2Cc1c(F)cccc1F
InChIKey: FTTUOZCBLQBLGS-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 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 401.32, ALogP 5.22, HBA 4, HBD 0, PSA 60.96, QED 0.27
Compound (SMILES): O=C1C=C(n2ccc3ccccc32)c2ccc(OC(Cc3ccccc3)C(=O)O)cc2C1=O
InChIKey: UMIKAZRHEVDAPL-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 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 437.45, ALogP 4.37, HBA 5, HBD 1, PSA 85.6, QED 0.45
Compound (SMILES): COC(=O)C(Cc1ccccc1)Oc1ccc2c(c1)C(=O)C(=O)C=C2c1ccccc1
InChIKey: RRBLJFPOJPPJSJ-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 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 412.44, ALogP 4.05, HBA 5, HBD 0, PSA 69.67, QED 0.45
Compound (SMILES): O=C(O)CCNC(=O)CN1CCc2ccc(N3CCNCC3)cc2C1=O
InChIKey: FVVIYCWJVVNTPI-UHFFFAOYSA-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 360.41, ALogP -0.31, HBA 5, HBD 3, PSA 101.98, QED 0.64
Compound (SMILES): Cc1ccc(N[C@H]2C[C@@H](C)N(C(=O)c3cccc(F)c3)c3ccc(C)cc32)cc1
InChIKey: AAKMQRFRNKSENC-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 388.49, ALogP 6.03, HBA 2, HBD 1, PSA 32.34, QED 0.59
Compound (SMILES): C#CC(CCCN1CCC[C@@H](CCC2CCNCC2)C1=O)CC(=O)O
InChIKey: KQRSYIYBILSZCZ-DAFXYXGESA-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 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 348.49, ALogP 2.51, HBA 3, HBD 2, PSA 69.64, QED 0.63
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc2c1N(C)C(C)(C)C=C2C
InChIKey: JHFFSAMQTQAFOL-UHFFFAOYSA-N
Target: Dihydrofolate reductase type 1 (SINGLE PROTEIN), Escherichia coli
UniProt: P00382
Assay: Inhibitory activity against Dihydrofolate reductase in Escherichia coli
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 339.44, ALogP 2.87, HBA 6, HBD 2, PSA 90.29, QED 0.89
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(F)c(F)c1
InChIKey: VMGBISPOZOWYBU-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 = 7440 nM (pChEMBL 5.130000114440918)
Descriptors: MW 319.35, ALogP 3, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1cc(Cl)cc(Cl)c1
InChIKey: ILHUURNQKXQSLQ-NYYWCZLTSA-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 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 352.26, ALogP 4.03, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): O=S(=O)(CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1
InChIKey: MBPXLOONDKVPIQ-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 > 45 nM (pChEMBL 7.3470001220703125)
Descriptors: MW 382.44, ALogP 1.74, HBA 6, HBD 0, PSA 66.4, QED 0.71
Compound (SMILES): O=C(O)CCCCC/C=C(\c1ccc(-c2nc(C(=O)NCCCCC3CCCCC3)co2)cc1)c1cccnc1
InChIKey: FMGMZPGNRHRJQC-WKULSOCRSA-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 543.71, ALogP 7.68, HBA 5, HBD 2, PSA 105.32, QED 0.19
Compound (SMILES): COc1cccc(C(=O)N2c3ccc(F)cc3[C@@H](Nc3ccc(F)cc3)C[C@H]2C)c1
InChIKey: HIDPZDVJHQLXGQ-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 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 408.45, ALogP 5.57, HBA 3, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): C#CC(CC(=O)O)NC(=O)CN(C(=O)c1cccc(C2CCNCC2)c1)C1CC1
InChIKey: NDJZSISKTPMXEV-UHFFFAOYSA-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 397.48, ALogP 1.35, HBA 4, HBD 3, PSA 98.74, QED 0.58
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc2c1NC(C)(C)CC2C
InChIKey: IPFLSUSUYBRVNV-UHFFFAOYSA-N
Target: Dihydrofolate reductase type 1 (SINGLE PROTEIN), Escherichia coli
UniProt: P00382
Assay: Inhibitory activity against Dihydrofolate reductase in Escherichia coli
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 327.43, ALogP 2.94, HBA 6, HBD 3, PSA 99.08, QED 0.8
Compound (SMILES): COc1cccc(C(=O)N2c3ccc(C)cc3[C@@H](Nc3ccc(C)cc3)C[C@H]2C)c1
InChIKey: XZHPYHJFZUUHKF-DVECYGJZSA-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 400.52, ALogP 5.9, HBA 3, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): Clc1ccc(CN2CCC(c3cc(-c4ccc(Cl)cc4)on3)CC2)cc1
InChIKey: IGAYGUGEWYBNRY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
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(I)c(Cl)c1
InChIKey: RLAZFIRTXSVDJS-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 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 443.71, ALogP 3.98, HBA 3, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): CN(C1=CC(=O)C(=O)c2ccccc21)c1ccccc1
InChIKey: GFOFRGPKZHUQDS-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 = 34880 nM (pChEMBL 4.460000038146973)
Descriptors: MW 263.3, ALogP 2.93, HBA 3, HBD 0, PSA 37.38, QED 0.78
Compound (SMILES): CC(=O)NC(CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1
InChIKey: FYVQEZBWAVPILU-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 > 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 389.45, ALogP 2.53, HBA 5, HBD 1, PSA 61.36, QED 0.79
Compound (SMILES): Fc1cnc(N2CCN(CCCCc3ccc(F)c4ccccc34)CC2)nc1
InChIKey: CREVRAFFOUPVBT-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 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 382.46, ALogP 4.05, HBA 4, HBD 0, PSA 32.26, QED 0.6
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc2c1N(CCOC(C)=O)C(C)(C)C=C2C
InChIKey: QVXMBHQTROHUNM-UHFFFAOYSA-N
Target: Dihydrofolate reductase type 1 (SINGLE PROTEIN), Escherichia coli
UniProt: P00382
Assay: Inhibitory activity against Dihydrofolate reductase in Escherichia coli
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 411.51, ALogP 2.81, HBA 8, HBD 2, PSA 116.59, QED 0.7
Compound (SMILES): CC1=CC(C)(C)Nc2c1cc(Cc1cnc(N)nc1N)c1cccnc21
InChIKey: PJABDBLAJSDQEX-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 346.44, ALogP 3.39, HBA 6, HBD 3, PSA 102.74, QED 0.66
Compound (SMILES): CSc1cc(Cc2cnc(N)nc2N)cc2c1NC(C)(C)C=C2C
InChIKey: WYXYKJYNDKXGJN-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 341.48, ALogP 3.56, HBA 6, HBD 3, PSA 89.85, QED 0.74
Compound (SMILES): O=C1C=C(Cc2ccccc2)c2ccccc2C1=O
InChIKey: HNTZNWVTUMTTOB-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 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 248.28, ALogP 3.08, HBA 2, HBD 0, PSA 34.14, QED 0.77
Compound (SMILES): CCc1cccc2c1nc(-c1c(F)cccc1F)n2Cc1c(F)cccc1F
InChIKey: LCJJJHWUTRNUQY-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 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 384.38, ALogP 5.87, HBA 2, HBD 0, PSA 17.82, QED 0.4
Compound (SMILES): CCCN(Cc1ccccn1)c1cc(-c2ccccc2)cc(-c2ccc(O)c(C)c2)n1
InChIKey: RRNFUZMGIKMXIE-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 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 409.53, ALogP 6.24, HBA 4, HBD 1, PSA 49.25, QED 0.39
Compound (SMILES): O=C(O)CCCC/C=C(\c1ccc(C2=N[C@@H](C(=O)NCCCCC3CCCCC3)CO2)cc1)c1cccnc1
InChIKey: LTCQRNQPODCPAS-GTGQMDHASA-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=C(CN1CCc2ccc(N3CCNCC3)cc2C1=O)NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O
InChIKey: CSICLXCUTLXRPU-NRFANRHFSA-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 515.59, ALogP -0.36, HBA 7, HBD 4, PSA 148.15, QED 0.35
Compound (SMILES): O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)[C@H]1OCc1ccncc1
InChIKey: ROETXJAOKCAPQP-AZUAARDMSA-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 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 420.82, ALogP 4.49, HBA 3, HBD 1, PSA 51.22, QED 0.74
Compound (SMILES): Oc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
InChIKey: LAGYWHSFHIMTPE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Potassium channel HERG expressed in mammalian cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 444.55, ALogP 5.05, HBA 5, HBD 2, PSA 53.32, QED 0.42
Compound (SMILES): O=C(O)C[C@H](NC(=O)CN1CCC[C@@H](CCC2CCNCC2)C1=O)c1cccnc1
InChIKey: BSXTXDDIXVXJQU-HKUYNNGSSA-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 416.52, ALogP 1.73, HBA 5, HBD 3, PSA 111.63, QED 0.57
Compound (SMILES): Oc1cccc2ccc(/C=C/c3ccccc3)nc12
InChIKey: BKVXKVKAUFFGAM-PKNBQFBNSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Rous sarcoma virus (strain Prague C) (RSV-PrC)
UniProt: P03354
Assay: Inhibition of rous sarcoma virus (RSV) Integrase.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.3, ALogP 4.11, HBA 2, HBD 1, PSA 33.12, QED 0.74
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)c2ccc(C(=O)Nc3ccc(F)cc3)c[n+]2[O-])c1
InChIKey: AFLYDJQMACMKQP-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Evaluated using an SPA assay with recombinant human [125I]IL-8 and membranes prepared from Sf9 cells expressing human CXCR2
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 416.39, ALogP 2.24, HBA 5, HBD 2, PSA 127.48, QED 0.49
Compound (SMILES): O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)[C@H]1O
InChIKey: CVZBHGQKXQNGHZ-GXTWGEPZSA-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 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 329.7, ALogP 2.87, HBA 2, HBD 2, PSA 49.33, QED 0.72
Compound (SMILES): CC(=O)N[C@H]1C(=O)Nc2ccc(Cl)cc2[C@@]1(C#CC1CC1)C(F)(F)F
InChIKey: NFCGSDSQXZSRBI-GOEBONIOSA-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 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 370.76, ALogP 3.01, HBA 2, HBD 2, PSA 58.2, QED 0.75
Compound (SMILES): CC[N+](C)(C)c1cccc(O)c1.[Br-]
InChIKey: CAEPIUXAUPYIIJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 166.24, ALogP 1.98, HBA 1, HBD 1, PSA 20.23, QED 0.67
Compound (SMILES): COc1cccc(C[N+](C)(C)C)c1.[Br-]
InChIKey: CIRWEZJXZRWTHE-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against human recombinant AChE
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 180.27, ALogP 1.9, HBA 1, HBD 0, PSA 9.23, QED 0.65
Compound (SMILES): C[N+](C)(C)Cc1cccc(O)c1.[Br-]
InChIKey: QWKBORWFBHPVLL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against human recombinant AChE
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 166.24, ALogP 1.6, HBA 1, HBD 1, PSA 20.23, QED 0.66
Compound (SMILES): Cc1c(C2CCN(CCc3ccccc3)CC2)n[nH]c1-c1ccc(Cl)cc1
InChIKey: GNGQVEIKYIVCPC-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 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 379.94, ALogP 5.46, HBA 2, HBD 1, PSA 31.92, QED 0.64
Compound (SMILES): Clc1ccc(CN2CCC(c3cc(-c4ccc(Cl)cc4)[nH]n3)CC2)cc1
InChIKey: YATPAHDOUJPRNV-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 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 386.33, ALogP 5.76, HBA 2, HBD 1, PSA 31.92, QED 0.62
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(C)cc1
InChIKey: FRFRSQQFXGUWTO-NTEUORMPSA-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 = 649 nM (pChEMBL 6.190000057220459)
Descriptors: MW 297.4, ALogP 3.03, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CC(=O)OCC1C2CC3CCC1N3C/C2=C\c1ccc(I)cc1
InChIKey: FCQURNVPSIDFJC-RIYZIHGNSA-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 = 764 nM (pChEMBL 6.119999885559082)
Descriptors: MW 423.29, ALogP 3.72, HBA 3, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]cc3c1CCOC3=O)C(=O)N2
InChIKey: LMHJODWZPPIPQX-GHXNOFRVSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity was tested against Platelet-derived growth factor receptor beta
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 373.39, ALogP 1.13, HBA 5, HBD 3, PSA 117.36, QED 0.55
Compound (SMILES): CC(C)NS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]cc3c1CCOC3=O)C(=O)N2
InChIKey: FNZUUGCKBYLYMM-ZSOIEALJSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against Cyclin-dependent kinase 2
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 401.44, ALogP 1.91, HBA 5, HBD 3, PSA 117.36, QED 0.53
Compound (SMILES): O=C1Nc2ccc(C(=O)O)cc2/C1=C/c1[nH]cc2c1CCOC2=O
InChIKey: MMAAFRFXWDLEGA-WDZFZDKYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against Cyclin-dependent kinase 2
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 324.29, ALogP 1.92, HBA 4, HBD 3, PSA 108.49, QED 0.58
Compound (SMILES): COc1ccc2c(c1)/C(=C/c1[nH]cc3c1CCNC3=O)C(=O)N2
InChIKey: YMLCUQPWYZHIPJ-GHXNOFRVSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against Cyclin-dependent kinase 2
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 309.33, ALogP 1.8, HBA 3, HBD 3, PSA 83.22, QED 0.74
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(S(=O)(=O)Cc2ccccc2)[n+]([O-])c1
InChIKey: XUNMHDBDUOUNHX-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Evaluated using an SPA assay with recombinant human [125I]IL-8 and membranes prepared from Sf9 cells expressing human CXCR2
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 386.4, ALogP 2.69, HBA 4, HBD 1, PSA 90.18, QED 0.54
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(S(=O)(=O)c2ccccc2)[n+]([O-])c1
InChIKey: QJNZYFGFGSGTJJ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Evaluated using an SPA assay with recombinant human [125I]IL-8 and membranes prepared from Sf9 cells expressing human CXCR2
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 372.38, ALogP 2.54, HBA 4, HBD 1, PSA 90.18, QED 0.56
Compound (SMILES): COC(=O)C(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCCN1CCOCC1
InChIKey: NMIWPNMFASWALT-SJTZDSSUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of monkey plasma renin
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 738.9, ALogP -0.92, HBA 11, HBD 5, PSA 204.94, QED 0.09
Compound (SMILES): Nc1sccc1C(=O)c1ccc(Cl)cc1
InChIKey: HFLMHMGIVXQGIB-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 237.71, ALogP 3.21, HBA 3, HBD 1, PSA 43.09, QED 0.82
Compound (SMILES): COc1cccc(C[N+](C)(C)Cc2ccccc2)c1.[Br-]
InChIKey: QGPQHLTYOXXNLW-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against human recombinant AChE
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 256.37, ALogP 3.47, HBA 1, HBD 0, PSA 9.23, QED 0.74
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(Nc3ccc(-c4ccccc4)cc3)CC2)CC1
InChIKey: YRVUHYDIBCBIRY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonistic activity against human C-C chemokine receptor type 5.
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 481.68, ALogP 6.54, HBA 3, HBD 1, PSA 35.58, QED 0.45
Compound (SMILES): C[N+](C)(Cc1ccccc1)Cc1cccc(O)c1.[Br-]
InChIKey: WSSBXEABDGKOKO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against human recombinant AChE
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 242.34, ALogP 3.17, HBA 1, HBD 1, PSA 20.23, QED 0.82
Compound (SMILES): C[N+](C)(Cc1ccccc1)c1ccc(O)cc1.[Br-]
InChIKey: YYLIQIMXUNUZSU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against human recombinant AChE
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 228.31, ALogP 3.16, HBA 1, HBD 1, PSA 20.23, QED 0.8
Compound (SMILES): C[N+](C)(Cc1ccccc1)c1cccc(O)c1.[Br-]
InChIKey: MWUIVEJFGUFRKG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against human recombinant AChE
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 228.32, ALogP 3.16, HBA 1, HBD 1, PSA 20.23, QED 0.8
Compound (SMILES): OCc1cccc2c1nc(-c1c(F)cccc1F)n2Cc1c(F)cccc1F
InChIKey: MGYZUCIETLMBFX-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 386.35, ALogP 4.8, HBA 3, HBD 1, PSA 38.05, QED 0.51
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(C(F)(F)F)cc1
InChIKey: DDASMJFFKOSRQN-XYOKQWHBSA-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 351.37, ALogP 3.74, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1ccc(OCCC2CCNCC2)cc1
InChIKey: UIJBJQDAZCEJGM-NRFANRHFSA-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 475.57, ALogP 1.62, HBA 6, HBD 4, PSA 133.83, QED 0.39
Compound (SMILES): Oc1cc2c(cc1Cl)CCNCC2c1ccccc1
InChIKey: ZVKJSJAERRMBMR-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Antagonist activity at recombinant human D1 receptor expressed in CHOK1 cells assessed as inhibition of SKF81297-induced beta arrestin2 recruitment preincubated for 30 mins followed by SKF81297 addition and measured after 90 mins by coelenterazine-based beta-galactosidase reporter gene assay
Measurement: EC50 = 40.4 nM (pChEMBL 7.389999866485596)
Descriptors: MW 273.76, ALogP 3.32, HBA 2, HBD 2, PSA 32.26, QED 0.84
Compound (SMILES): CC(C)=CCO[C@H]1C(=O)Nc2ccc(Cl)cc2[C@@]1(C#CC1CC1)C(F)(F)F
InChIKey: KFCRIEUETVTYDF-PKOBYXMFSA-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 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 397.82, ALogP 4.86, HBA 2, HBD 1, PSA 38.33, QED 0.58
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(Nc3ccc(C(F)(F)F)cc3)CC2)CC1
InChIKey: ZWHIPXXJCJBHBG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonistic activity against human C-C chemokine receptor type 5.
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 473.58, ALogP 5.89, HBA 3, HBD 1, PSA 35.58, QED 0.6
Compound (SMILES): COC(=O)N[C@H]1C(=O)Nc2ccc(Cl)cc2[C@@]1(C#CC1CC1)C(F)(F)F
InChIKey: WMGCMFXSGCPPGX-XJKSGUPXSA-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 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 386.76, ALogP 3.23, HBA 3, HBD 2, PSA 67.43, QED 0.73
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1
InChIKey: KWPAQVVTTPTSTI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonistic activity against human C-C chemokine receptor type 5.
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 467.66, ALogP 6.21, HBA 3, HBD 0, PSA 26.79, QED 0.45
Compound (SMILES): COc1ccc(C(=O)N2c3ccccc3[C@@H](Nc3ccccc3)C[C@H]2C)cc1
InChIKey: CAISBOLWNVMBDP-VGSWGCGISA-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 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 372.47, ALogP 5.29, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)[C@H]1NCc1ccccc1
InChIKey: WGUIKGMVZBPELF-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 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 418.85, ALogP 4.66, HBA 2, HBD 2, PSA 41.13, QED 0.71
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1cc2cc(CCC3CCNCC3)sc2s1
InChIKey: VSANDTNNMCAWJM-IBGZPJMESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested in vivo for the inhibition of aggregation of human gel-filtered platelets(GFP)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 521.69, ALogP 3.06, HBA 7, HBD 4, PSA 124.6, QED 0.33
Compound (SMILES): CC1=CC(C)(C)Nc2ccccc21
InChIKey: ZNRLMGFXSPUZNR-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 173.26, ALogP 3.29, HBA 1, HBD 1, PSA 12.03, QED 0.63
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2C1Cc1ccccc1
InChIKey: JHDHNKDQVCVUJN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibition of [3H]SCH-23,390 binding to Dopamine receptor D1 at 0.25 nM
Measurement: Ki = 53.2 nM (pChEMBL 7.269999980926514)
Descriptors: MW 287.79, ALogP 3.82, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): O=C1C=C(c2c[nH]c3ccccc23)c2ccccc2C1=O
InChIKey: JGGZODMUNMPWQU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: In vitro inhibitory activity against recombinant human LAR using fluorescein diphosphate (FDP) as a substrate
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 273.29, ALogP 3.37, HBA 2, HBD 1, PSA 49.93, QED 0.69
Compound (SMILES): O=C1C=C(c2cccc3ccccc23)c2ccccc2C1=O
InChIKey: XHMKEYZGWVBFJF-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 284.31, ALogP 4.04, HBA 2, HBD 0, PSA 34.14, QED 0.63
Compound (SMILES): O=C1C=C(c2ccccc2[N+](=O)[O-])c2ccccc2C1=O
InChIKey: GPLIATROXCDZPQ-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 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 279.25, ALogP 2.79, HBA 4, HBD 0, PSA 77.28, QED 0.48
Compound (SMILES): CC(C)(C)c1cc(C2=CC(=O)C(=O)c3ccccc32)cc(C(C)(C)C)c1O
InChIKey: RVDSRWWXVKJXBB-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 = 5730 nM (pChEMBL 5.239999771118164)
Descriptors: MW 362.47, ALogP 5.18, HBA 3, HBD 1, PSA 54.37, QED 0.71
Compound (SMILES): [N-]=[N+]=NCc1cccc2c1nc(-c1c(F)cccc1F)n2Cc1c(F)cccc1F
InChIKey: CRIGPQWXFGQMSD-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 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 411.36, ALogP 6.12, HBA 3, HBD 0, PSA 66.58, QED 0.17
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1ccc2c(c1)C(=O)N(CCC1CCNCC1)C2
InChIKey: AJZXCRQRDSKMDW-QFIPXVFZSA-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 514.6, ALogP 1.19, HBA 6, HBD 4, PSA 144.91, QED 0.37
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2C1c1ccccc1
InChIKey: AVXGCGYACIYZAR-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibition of [3H]SCH-23,390 binding to Dopamine receptor D1 at 0.25 nM
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 273.76, ALogP 3.62, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(Br)cc1
InChIKey: SUQNPPWHLMFZBZ-XYOKQWHBSA-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 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 362.27, ALogP 3.49, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): Clc1ccc(C(CCNCCCc2c[nH]cn2)c2ccccn2)cc1
InChIKey: JSFCRCOLLFTCQM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Binding affinity against H3 receptor in guinea pig brain using [3H]N-alpha-methyl histamine as radioligand
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 354.89, ALogP 4.2, HBA 3, HBD 2, PSA 53.6, QED 0.57
Compound (SMILES): CN(CCC(c1ccc(Cl)cc1)c1ccccn1)C(=O)CCc1c[nH]cn1
InChIKey: ZRAKLIBDXCYNGY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Binding affinity against H3 receptor in guinea pig brain using [3H]N-alpha-methyl histamine as radioligand
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 382.89, ALogP 4.07, HBA 3, HBD 1, PSA 61.88, QED 0.64
Compound (SMILES): O=C1C[C@](C#CC2CC2)(C(F)(F)F)c2cc(Cl)ccc2N1
InChIKey: VZMTWEKKZZHRRG-AWEZNQCLSA-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 313.71, ALogP 3.9, HBA 1, HBD 1, PSA 29.1, QED 0.72
Compound (SMILES): CC(C)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCCCCN
InChIKey: LESSUAPWMAPCGJ-SFHVURJKSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity for human neuromedin B(hNMB) receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 374.49, ALogP 2.32, HBA 4, HBD 4, PSA 109.24, QED 0.48
Compound (SMILES): Nc1ccc(CO[C@H]2C(=O)Nc3ccc(Cl)cc3[C@@]2(C#CC2CC2)C(F)(F)F)cc1
InChIKey: ZIKZZQSHSUKTEL-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 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 434.85, ALogP 4.67, HBA 3, HBD 2, PSA 64.35, QED 0.54
Compound (SMILES): CC(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1c[nH]c2ccccc12
InChIKey: IXCDIIJZUJIVRP-QHCPKHFHSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity for human neuromedin B(hNMB) receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 432.52, ALogP 4.05, HBA 3, HBD 4, PSA 99.01, QED 0.34
Compound (SMILES): N#CCc1cccc2c1nc(-c1c(F)cccc1F)n2Cc1c(F)cccc1F
InChIKey: DSGAOSSTIRKDNC-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 395.36, ALogP 5.37, HBA 3, HBD 0, PSA 41.61, QED 0.44
Compound (SMILES): COc1cc(N2CCNCC2)c2occc2c1
InChIKey: STVATDLRSSVDFZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]2-(di-N-propylamino)-8-hydroxytetralin from central 5-hydroxytryptamine 1A receptor recognition sites in rat frontal cortex homogenates.
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 232.28, ALogP 1.85, HBA 4, HBD 1, PSA 37.64, QED 0.86
Compound (SMILES): O=C(O)C[C@@H](CO)NC(=O)CN1CCc2ccc(N3CCNCC3)cc2C1=O
InChIKey: GUPDJDZREMBCHF-AWEZNQCLSA-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 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 390.44, ALogP -0.95, HBA 6, HBD 4, PSA 122.21, QED 0.47
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1cccc(Cl)c1
InChIKey: DODGXHTYDVSRSQ-KPKJPENVSA-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 = 7780 nM (pChEMBL 5.110000133514404)
Descriptors: MW 317.82, ALogP 3.38, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(Cl)cc1
InChIKey: XNNDUORPWFQRHT-XYOKQWHBSA-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 = 34.3 nM (pChEMBL 7.460000038146973)
Descriptors: MW 317.82, ALogP 3.38, HBA 3, HBD 0, PSA 29.54, QED 0.78