lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC(CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)c2ccccc12
InChIKey: OEFVEVVRLIJZJF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity towards serotonin 5-HT2A receptor by the displacement of [3H]spiperone from rat cortical membranes
Measurement: IC50 = 1012 nM (pChEMBL 6)
Descriptors: MW 398.46, ALogP 3.54, HBA 5, HBD 1, PSA 52.49, QED 0.69
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc2c(N(C)C)cc(C)nc12
InChIKey: RYQAESQAKKCAGW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against Dihydrofolate reductase in Escherichia coli
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 338.42, ALogP 2.16, HBA 7, HBD 2, PSA 103.18, QED 0.75
Compound (SMILES): Nc1ccc2ccccc2n1
InChIKey: GCMNJUJAKQGROZ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 2000000 nM (pChEMBL 2.700000047683716)
Descriptors: MW 144.18, ALogP 1.82, HBA 2, HBD 1, PSA 38.91, QED 0.61
Compound (SMILES): NC(CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)c2ccccc12
InChIKey: SSHITTRBCXPLJT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity towards serotonin 5-HT2A receptor by the displacement of [3H]spiperone from rat cortical membranes
Measurement: IC50 > 1 nM (pChEMBL 9)
Descriptors: MW 397.47, ALogP 3.51, HBA 5, HBD 1, PSA 58.28, QED 0.69
Compound (SMILES): COc1cc(C)nc2c(OC)cc(Cc3cnc(N)nc3N)cc12
InChIKey: LLBXUDUWEWTJRQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against Dihydrofolate reductase in Neisseria gonorrhoeae
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 325.37, ALogP 2.11, HBA 7, HBD 2, PSA 109.17, QED 0.76
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(Br)c(Cl)c1
InChIKey: GBSHIUSLZXGHTO-IZZDOVSWSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit high affinity reuptake of [3H]-NE (Norepinephrine transporter) into nerve ending synaptosomes prepared from brain regions
Measurement: Ki = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 396.71, ALogP 4.14, HBA 3, HBD 0, PSA 29.54, QED 0.7
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 A98G (Non nucleoside reverse transcriptase inhibitor) resistant HIV isolate from cytopathic cell killing assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 370.35, ALogP 5.62, HBA 2, HBD 0, PSA 17.82, QED 0.43
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(F)c(F)c1
InChIKey: VMGBISPOZOWYBU-IZZDOVSWSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit high affinity reuptake of [3H]-NE (Norepinephrine transporter) into nerve ending synaptosomes prepared from brain regions
Measurement: Ki = 394 nM (pChEMBL 6.409999847412109)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit high affinity reuptake of [3H]-NE (Norepinephrine transporter) into nerve ending synaptosomes prepared from brain regions
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 352.26, ALogP 4.03, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): Clc1ccc(CN2CCC(c3cc(-c4ccc(Cl)cc4)on3)CC2)cc1
InChIKey: IGAYGUGEWYBNRY-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 = 160 nM (pChEMBL 6.800000190734863)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit high affinity reuptake of [3H]-NE (Norepinephrine transporter) into nerve ending synaptosomes prepared from brain regions
Measurement: Ki = 272 nM (pChEMBL 6.570000171661377)
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: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CES1 expressed in baculovirus infected sf9 cells using oseltamivir as substrate
Measurement: Ki = 32.1 nM (pChEMBL 7.489999771118164)
Descriptors: MW 263.3, ALogP 2.93, HBA 3, HBD 0, PSA 37.38, QED 0.78
Compound (SMILES): Fc1cnc(N2CCN(CCCCc3ccc(F)c4ccccc34)CC2)nc1
InChIKey: CREVRAFFOUPVBT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity towards serotonin 5-HT2A receptor by the displacement of [3H]spiperone from rat cortical membranes
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 382.46, ALogP 4.05, HBA 4, HBD 0, PSA 32.26, QED 0.6
Compound (SMILES): CC1=CC(C)(C)Nc2c1cc(Cc1cnc(N)nc1N)c1cccnc21
InChIKey: PJABDBLAJSDQEX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Apparent binding affinity of compound in Escherichia coli DHFR
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 346.44, ALogP 3.39, HBA 6, HBD 3, PSA 102.74, QED 0.66
Compound (SMILES): Oc1cccc2ccc(/C=C/c3ccccc3)nc12
InChIKey: BKVXKVKAUFFGAM-PKNBQFBNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: HIV integrase inhibitory potency was evaluated as IC50 on 3' processing of target DNA.
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): CC[N+](C)(C)c1cccc(O)c1.[Br-]
InChIKey: CAEPIUXAUPYIIJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against human recombinant AChE
Measurement: IC50 = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 166.24, ALogP 1.98, HBA 1, HBD 1, PSA 20.23, QED 0.67
Compound (SMILES): Cc1c(C2CCN(CCc3ccccc3)CC2)n[nH]c1-c1ccc(Cl)cc1
InChIKey: GNGQVEIKYIVCPC-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human Dopamine receptor D4 expressed in HEK293 cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human Dopamine receptor D4 expressed in HEK293 cells
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit high affinity reuptake of [3H]-NE (Norepinephrine transporter) into nerve ending synaptosomes prepared from brain regions
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit high affinity reuptake of [3H]-NE (Norepinephrine transporter) into nerve ending synaptosomes prepared from brain regions
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
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: 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 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: 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 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: 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 324.29, ALogP 1.92, HBA 4, HBD 3, PSA 108.49, QED 0.58
Compound (SMILES): Nc1sccc1C(=O)c1ccc(Cl)cc1
InChIKey: HFLMHMGIVXQGIB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 237.71, ALogP 3.21, HBA 3, HBD 1, PSA 43.09, QED 0.82
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1ccc(OCCC2CCNCC2)cc1
InChIKey: UIJBJQDAZCEJGM-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from human recombinant alpha-v beta-3 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
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(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2 at 0.02 nM
Measurement: Ki = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 273.76, ALogP 3.32, HBA 2, HBD 2, PSA 32.26, QED 0.84
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: Rises in intracellular [Ca2+] levels by using [Ca2+] sensitive Fluo4 dye in C-C chemokine receptor type 5-transfected CHO cells.
Measurement: IC50 = 27.3 nM (pChEMBL 7.559999942779541)
Descriptors: MW 473.58, ALogP 5.89, HBA 3, HBD 1, PSA 35.58, QED 0.6
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: Rises in intracellular [Ca2+] levels by using [Ca2+] sensitive Fluo4 dye in C-C chemokine receptor type 5-transfected CHO cells.
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 467.66, ALogP 6.21, HBA 3, HBD 0, PSA 26.79, QED 0.45
Compound (SMILES): CC1=CC(C)(C)Nc2ccccc21
InChIKey: ZNRLMGFXSPUZNR-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 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: Binding affinity towards dopamine (D1) receptor using [3H]spiperone was determined in rat striatal membranes
Measurement: Ki = 287 nM (pChEMBL 6.539999961853027)
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: 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 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 273.29, ALogP 3.37, HBA 2, HBD 1, PSA 49.93, QED 0.69
Compound (SMILES): CC(C)=CCN1Cc2c(Cl)ccc3[nH]c(=S)n(c23)C[C@@H]1C
InChIKey: ZNFFMCYSMBXZQU-NSHDSACASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 321.88, ALogP 4.52, HBA 3, HBD 1, PSA 23.96, QED 0.65
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2C1c1ccccc1
InChIKey: AVXGCGYACIYZAR-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in Wistar rat striatal membrane by liquid scintillation counting
Measurement: Ki = 40.27 nM (pChEMBL 7.389999866485596)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit high affinity reuptake of [3H]-NE (Norepinephrine transporter) into nerve ending synaptosomes prepared from brain regions
Measurement: Ki = 178 nM (pChEMBL 6.75)
Descriptors: MW 362.27, ALogP 3.49, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1cccc(Cl)c1
InChIKey: DODGXHTYDVSRSQ-KPKJPENVSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit high affinity reuptake of [3H]-NE (Norepinephrine transporter) into nerve ending synaptosomes prepared from brain regions
Measurement: Ki = 231 nM (pChEMBL 6.639999866485596)
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 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 = 853 nM (pChEMBL 6.070000171661377)
Descriptors: MW 317.82, ALogP 3.38, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CC(=O)OCC1C2CC3CCC1N3C/C2=C\c1cccc(Cl)c1
InChIKey: NULBFCVSTMAXPP-VGOFMYFVSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit high affinity reuptake of [3H]-NE (Norepinephrine transporter) into nerve ending synaptosomes prepared from brain regions
Measurement: Ki = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 331.84, ALogP 3.77, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CC[C@@H]1C[N+]2([O-])CCc3c([nH]c4cccc(OC)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: KXNRITUKNSFMGJ-CUKABGIGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [125]IBNtxA from mouse DOR stably expressed in CHO cell membranes incubated for 90 mins
Measurement: Ki = 4143 nM (pChEMBL 5.380000114440918)
Descriptors: MW 414.5, ALogP 3.84, HBA 5, HBD 1, PSA 83.61, QED 0.26
Compound (SMILES): Nc1sc2c(c1C(=O)c1ccccc1)CCCC2
InChIKey: QJCQJXOEXKINTC-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 257.36, ALogP 3.44, HBA 3, HBD 1, PSA 43.09, QED 0.84
Compound (SMILES): O=C1Nc2cc(-c3ccccc3)ccc2/C1=C/c1[nH]cc2c1CCOC2=O
InChIKey: IBBDZRORXASUQY-BOPFTXTBSA-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 356.38, ALogP 3.89, HBA 3, HBD 2, PSA 71.19, QED 0.54
Compound (SMILES): COc1ccc2c(c1)NC(=O)/C2=C\c1[nH]cc2c1CCOC2=O
InChIKey: XJGFIPURTFEPNE-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 310.31, ALogP 2.23, HBA 4, HBD 2, PSA 80.42, QED 0.66
Compound (SMILES): O=C1Nc2cccc(C3CCNCC3)c2/C1=C/c1[nH]cc2c1CCOC2=O
InChIKey: GHRJDUDIROBWRM-GDNBJRDFSA-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 363.42, ALogP 2.69, HBA 4, HBD 3, PSA 83.22, QED 0.57
Compound (SMILES): O=C1Nc2cccc(CCO)c2/C1=C/c1[nH]cc2c1CCOC2=O
InChIKey: KJUURYWTEJSJCF-WQLSENKSSA-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 324.34, ALogP 1.76, HBA 4, HBD 3, PSA 91.42, QED 0.59
Compound (SMILES): c1ccc(N2CCN(Cc3c[nH]c4ccccc34)CC2)cc1
InChIKey: FDOZNCJWYJMHAG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards cloned human Dopamine receptor D4 stably expressed in CHO cells was evaluated using [3H]spiperone as radioligand
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 291.4, ALogP 3.49, HBA 2, HBD 1, PSA 22.27, QED 0.8
Compound (SMILES): OC(CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1
InChIKey: ZXUYYZPJUGQHLQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 348.4, ALogP 2.39, HBA 5, HBD 1, PSA 52.49, QED 0.87
Compound (SMILES): Cc1sc(N)c(C(=O)c2ccccc2)c1C
InChIKey: JTKCGRTZGKUQJP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 231.32, ALogP 3.18, HBA 3, HBD 1, PSA 43.09, QED 0.81
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CC2CCC(C1)N2C
InChIKey: HTMNINCXKXABOI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Tested for 5-hydroxytryptamine 4 binding affinity against renzapride
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 323.82, ALogP 2.29, HBA 4, HBD 2, PSA 67.59, QED 0.84
Compound (SMILES): CCCCCCCC(=O)OC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: GNKDKYIHGQKHHM-RJKLHVOGSA-N
Target: Appetite-regulating hormone (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBU3
Assay: Displacement of C-terminal Cys-tagged SmBiT tracer from C-terminal Cys-tagged human Ghrelin expressed in HEK293T cells by microplate reader based NanoBiT-binding assay
Measurement: IC50 = 2.19 nM (pChEMBL 8.65999984741211)
Descriptors: MW 3370.92
Compound (SMILES): COc1cccc(N2CCNCC2)c1
InChIKey: PZIBVWUXWNYTNL-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Binding affinity towards Beta-2 adrenergic receptor by displacing [3H]dihydroalprenolol, in partially purified membrane fractions from canine lung tissue in the presence of 0.1 uM metoprolol
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 192.26, ALogP 1.1, HBA 3, HBD 1, PSA 24.5, QED 0.76
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(I)cc1Cl
InChIKey: CITPUJYNYUEWLI-IZZDOVSWSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit high affinity reuptake of [3H]-NE (Norepinephrine transporter) into nerve ending synaptosomes prepared from brain regions
Measurement: Ki = 508 nM (pChEMBL 6.289999961853027)
Descriptors: MW 443.71, ALogP 3.98, HBA 3, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)(N2CCC(N(Cc3ccc(C#N)cc3)c3ccccc3)CC2)CC1
InChIKey: AOWLRXYVDVTOJD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Rises in intracellular [Ca2+] levels by using [Ca2+] sensitive Fluo4 dye in C-C chemokine receptor type 5-transfected CHO cells.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 537.71, ALogP 4.97, HBA 5, HBD 0, PSA 77.52, QED 0.33
Compound (SMILES): Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)(N2CCC(N(Cc3cccc(C#N)c3)c3ccccc3)CC2)CC1
InChIKey: UALHUWYCEAVLAG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Rises in intracellular [Ca2+] levels by using [Ca2+] sensitive Fluo4 dye in C-C chemokine receptor type 5-transfected CHO cells.
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 537.71, ALogP 4.97, HBA 5, HBD 0, PSA 77.52, QED 0.33
Compound (SMILES): CC(=O)Oc1ccc(/C=C/c2ccc3cccc(OC(C)=O)c3n2)cc1OC(C)=O
InChIKey: BVIKBMYJXPYNNC-JXMROGBWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro anti-HIV integrase activity against integration (strand transfer) of target plasmid.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.41, ALogP 4.18, HBA 7, HBD 0, PSA 91.79, QED 0.46
Compound (SMILES): Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)(N2CCC(N(Cc3ccccc3)c3ccccc3)CC2)CC1
InChIKey: YFEPUDFZMYDTMF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Rises in intracellular [Ca2+] levels by using [Ca2+] sensitive Fluo4 dye in C-C chemokine receptor type 5-transfected CHO cells.
Measurement: IC50 = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 512.7, ALogP 5.1, HBA 4, HBD 0, PSA 53.73, QED 0.34
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccccc1
InChIKey: XTYJQBUILMRWGE-UKTHLTGXSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit high affinity reuptake of [3H]-NE (Norepinephrine transporter) into nerve ending synaptosomes prepared from brain regions
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 283.37, ALogP 2.73, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(Nc3ccc(Cl)cc3)CC2)CC1
InChIKey: AQZFFMQBFOQLGR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Rises in intracellular [Ca2+] levels by using [Ca2+] sensitive Fluo4 dye in C-C chemokine receptor type 5-transfected CHO cells.
Measurement: IC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 440.03, ALogP 5.53, HBA 3, HBD 1, PSA 35.58, QED 0.68
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1
InChIKey: NCDCQNWXYJMYAZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Rises in intracellular [Ca2+] levels by using [Ca2+] sensitive Fluo4 dye in C-C chemokine receptor type 5-transfected CHO cells.
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 481.68, ALogP 6.6, HBA 3, HBD 0, PSA 26.79, QED 0.41
Compound (SMILES): Cc1ccc2cccc(OC(=O)/C=C/c3ccc(O)c(O)c3)c2n1
InChIKey: UMTKJZMUVSNGQY-JXMROGBWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: HIV integrase inhibitory potency was evaluated as IC50 on 3' processing of target DNA.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.33, ALogP 3.57, HBA 5, HBD 2, PSA 79.65, QED 0.33
Compound (SMILES): CC[C@@H]1CN2CCc3c([nH]c4cccc(O)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: IIRZCWUQUBSIPF-XZNUVMSOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity using guinea pig brain membrane preparations, towards Opioid receptor delta 1 using [3H]DPDPE as radioligand
Measurement: Ki = 30902.95 nM (pChEMBL 4.510000228881836)
Descriptors: MW 384.48, ALogP 3.52, HBA 5, HBD 2, PSA 74.79, QED 0.48
Compound (SMILES): CC(C)n1c(=O)n(C(=O)NC2CC3CCC(C2)N3C)c2ccccc21
InChIKey: AFOFVIBWSLOHFR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Tested for its agonist potency against the 5-hydroxytryptamine 4 receptor located in the rat esophageal tunica muscularis mucosae
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 342.44, ALogP 2.57, HBA 5, HBD 1, PSA 59.27, QED 0.91
Compound (SMILES): CCn1c(=O)n(C(=O)NC2CC3CCC(C2)N3C)c2ccccc21
InChIKey: MZRKHUUDDHJVHS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to 5HT3 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 328.42, ALogP 2.01, HBA 5, HBD 1, PSA 59.27, QED 0.92
Compound (SMILES): CN(CCCCc1c[nH]cn1)CCC(c1ccc(Cl)cc1)c1ccccn1
InChIKey: QJPBTFRGWJLPSI-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Inhibition constant against histamine H1 receptor
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 382.94, ALogP 4.93, HBA 3, HBD 1, PSA 44.81, QED 0.51
Compound (SMILES): Nc1cccc2ccc(/C=C/c3ccc(O)c(O)c3)nc12
InChIKey: PIAVAJGOHKOQGW-QPJJXVBHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro anti-HIV integrase activity against integration (strand transfer) of target plasmid.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 278.31, ALogP 3.4, HBA 4, HBD 3, PSA 79.37, QED 0.5
Compound (SMILES): O=C1C=C2C(=CCOC2O)O1
InChIKey: ZRWPUFFVAOMMNM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 154.12, ALogP -0.3, HBA 4, HBD 1, PSA 55.76, QED 0.49
Compound (SMILES): O=C(O)c1cc(/C=C/c2ccc3ccc(C(=O)O)c(O)c3n2)ccc1O
InChIKey: PGXQQFHHGWTJAA-ORCRQEGFSA-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 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 351.31, ALogP 3.21, HBA 5, HBD 4, PSA 127.95, QED 0.57
Compound (SMILES): Oc1ccc(/C=C/c2ccc3cccc(O)c3n2)cc1O
InChIKey: WNDFQQZTILEGAV-QPJJXVBHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro anti-HIV integrase activity against integration (strand transfer) of target plasmid.
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 279.3, ALogP 3.52, HBA 4, HBD 3, PSA 73.58, QED 0.63
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(N(Cc3ccccc3)c3ccccc3)CC2)CC1
InChIKey: JBRPUKJNMGIQRP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Rises in intracellular [Ca2+] levels by using [Ca2+] sensitive Fluo4 dye in C-C chemokine receptor type 5-transfected CHO cells.
Measurement: IC50 = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 495.71, ALogP 6.47, HBA 3, HBD 0, PSA 26.79, QED 0.39
Compound (SMILES): CC[C@@H]1CN2CC[C@@]3(O)C(=Nc4cccc(OC)c43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: RYENLSMHLCNXJT-CYXFISRXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity using guinea pig brain membrane preparations, towards Opioid receptor kappa 1 using [3H]- U-69,593 as radioligand
Measurement: Ki = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 414.5, ALogP 2.79, HBA 7, HBD 1, PSA 80.59, QED 0.45
Compound (SMILES): C=CCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
InChIKey: IZRTVNMSAVEAPH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Antibacterial activity against Staphylococcus aureus
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 316.36, ALogP 1.81, HBA 7, HBD 2, PSA 105.51, QED 0.75
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(Nc3cccc4ccn(C)c34)CC2)CC1
InChIKey: VSXCLFPMMBCXQW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Rises in intracellular [Ca2+] levels by using [Ca2+] sensitive Fluo4 dye in C-C chemokine receptor type 5-transfected CHO cells.
Measurement: IC50 = 2165 nM (pChEMBL 5.670000076293945)
Descriptors: MW 458.65, ALogP 5.37, HBA 4, HBD 1, PSA 40.51, QED 0.57
Compound (SMILES): O=[N+]([O-])c1cccc2ccc(/C=C/c3ccc(O)c(O)c3)nc12
InChIKey: SUQHOZYLBZTZAT-QPJJXVBHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: HIV integrase inhibitory potency was evaluated as IC50 on 3' processing of target DNA.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.29, ALogP 3.72, HBA 5, HBD 2, PSA 96.49, QED 0.44
Compound (SMILES): CC(=O)Oc1cccc2ccc(/C=C/c3ccccc3)nc12
InChIKey: OSAOSEQEULTDNB-ZRDIBKRKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro anti-HIV integrase activity against integration (strand transfer) of target plasmid.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 289.33, ALogP 4.33, HBA 3, HBD 0, PSA 39.19, QED 0.53
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(N(Cc3ccccc3)c3ccc(Br)cc3)CC2)CC1
InChIKey: LFWRQDJRCRSTSQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Rises in intracellular [Ca2+] levels by using [Ca2+] sensitive Fluo4 dye in C-C chemokine receptor type 5-transfected CHO cells.
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 574.61, ALogP 7.23, HBA 3, HBD 0, PSA 26.79, QED 0.31
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(Nc3ccc4ccn(C)c4c3)CC2)CC1
InChIKey: NKKVEHXLRJSJIK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Rises in intracellular [Ca2+] levels by using [Ca2+] sensitive Fluo4 dye in C-C chemokine receptor type 5-transfected CHO cells.
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 458.65, ALogP 5.37, HBA 4, HBD 1, PSA 40.51, QED 0.57
Compound (SMILES): [O-][S+](CC1(O)CCN(CCc2c[nH]c3ccc(F)cc23)CC1)c1ccccc1
InChIKey: VWIWOPFCNLLGBQ-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for heterologously expressed human Tachykinin receptor 2 using [3H]-SR- 48968 as radioligand
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 400.52, ALogP 3.48, HBA 3, HBD 2, PSA 62.32, QED 0.62
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)c(OC)c1
InChIKey: QTBFXTDVGVUEJQ-KPKJPENVSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 311.38, ALogP 3.67, HBA 4, HBD 0, PSA 38.77, QED 0.6
Compound (SMILES): C/C=C/c1cc(Cc2cnc(N)nc2N)cc(CCC)c1OC
InChIKey: BDMAAZZKFXTEHD-GQCTYLIASA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactococcus lactis subsp. lactis (strain IL1403) (Streptococcuslactis)
UniProt: Q59487
Assay: In vitro inhibition of dihydrofolate reductase enzymes in Neisseria gonorrhoeae
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 312.42, ALogP 3.23, HBA 5, HBD 2, PSA 87.05, QED 0.85
Compound (SMILES): CC1(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CCN(C(=O)c2c(Cl)cccc2Cl)CC1
InChIKey: UWQOQINSXNYULS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Rises in intracellular [Ca2+] levels by using [Ca2+] sensitive Fluo4 dye in C-C chemokine receptor type 5-transfected CHO cells.
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 522.52, ALogP 7.29, HBA 3, HBD 0, PSA 26.79, QED 0.35
Compound (SMILES): COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O
InChIKey: YKPUWZUDDOIDPM-SOFGYWHQSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro binding affinity towards Rat Vanilloid receptor 1 (VR1) by [3H]RTX displacement.
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 305.42, ALogP 3.79, HBA 3, HBD 2, PSA 58.56, QED 0.54
Compound (SMILES): CN1CC23Cc4ccc(O)cc4C(C)(CCC12)C3
InChIKey: HUBOTCKKRXYMHW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Activity was evaluated by inhibition of the binding of 1 nM [3H]U-69593 at Opioid receptor kappa 1 binding site
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 243.35, ALogP 2.69, HBA 2, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): CN(C)C1CCC2(C)CC1(C)Cc1ccc(O)cc12
InChIKey: PBLYKDHZSNMTDF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Activity was evaluated by inhibition of the binding of 1 nM [3H]U-69593 at Opioid receptor kappa 1 binding site
Measurement: Ki = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 259.39, ALogP 3.33, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): C=CCc1cc(Cc2cnc(N)nc2N)cc(CC=C)c1O
InChIKey: FWDNTBGILYDZAX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactococcus lactis subsp. lactis (strain IL1403) (Streptococcuslactis)
UniProt: Q59487
Assay: In vitro inhibition of dihydrofolate reductase enzymes in Neisseria gonorrhoeae
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 296.37, ALogP 2.39, HBA 5, HBD 3, PSA 98.05, QED 0.71
Compound (SMILES): Cc1ccc(C2(c3ccc(C)cc3)CC(=S)N(CCCN3CCC(C#N)(c4ccccc4Cl)CC3)C2=O)cc1
InChIKey: IEMRAOUETYELPW-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity towards cloned human Alpha-1D adrenergic receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 556.18, ALogP 6.75, HBA 4, HBD 0, PSA 47.34, QED 0.3
Compound (SMILES): Cc1ccc(C2(c3ccc(C)cc3)CC(=O)N(CC(O)CN3CCC(C#N)(c4ccccc4C)CC3)C2=O)cc1
InChIKey: GPYSFGFOHARXCT-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity towards cloned human Alpha-1D adrenergic receptor
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 535.69, ALogP 4.58, HBA 5, HBD 1, PSA 84.64, QED 0.45
Compound (SMILES): Cc1ccc(C2(c3ccc(C)cc3)CC(=O)N(CCCN3CCC(C#N)(c4ccccc4Cl)CC3)C2=O)cc1
InChIKey: LDEQSIYHAXUIBH-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity towards cloned human Alpha-1D adrenergic receptor
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 540.11, ALogP 5.95, HBA 4, HBD 0, PSA 64.41, QED 0.35
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(CC(C)O)c1O
InChIKey: WRTDZAZMGCWWCS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactococcus lactis subsp. lactis (strain IL1403) (Streptococcuslactis)
UniProt: Q59487
Assay: In vitro inhibition of dihydrofolate reductase enzymes in Neisseria gonorrhoeae
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 304.35, ALogP 0.87, HBA 7, HBD 4, PSA 127.51, QED 0.64
Compound (SMILES): C=CCOc1ccc(Cc2cnc(N)nc2N)cc1OC
InChIKey: HIBNJZOVXZFUJA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactococcus lactis subsp. lactis (strain IL1403) (Streptococcuslactis)
UniProt: Q59487
Assay: In vitro inhibition of dihydrofolate reductase enzymes in Neisseria gonorrhoeae
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 286.34, ALogP 1.81, HBA 6, HBD 2, PSA 96.28, QED 0.79
Compound (SMILES): CCC(=O)O[C@@]1(c2ccccc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1C
InChIKey: REXOMGWVBIKJKZ-BIAFCPFJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Opioid activity in terms of inhibition of [3H]dihydromorphine binding to opioid receptor mu in rat brain membrane.
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 411.52, ALogP 4.98, HBA 4, HBD 0, PSA 46.61, QED 0.45
Compound (SMILES): Cc1nc[n+]([O-])c(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1
InChIKey: AZSCGFLVNBRMKE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Rises in intracellular [Ca2+] levels by using [Ca2+] sensitive Fluo4 dye in C-C chemokine receptor type 5-transfected CHO cells.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 499.66, ALogP 4.63, HBA 5, HBD 0, PSA 66.62, QED 0.38
Compound (SMILES): CCCCCCc1ccc(-c2csc(-c3ccc(S(=O)(=O)Nc4ccc(CCNC[C@H](O)c5cccnc5)cc4)cc3)n2)cc1
InChIKey: CGOIQOHYFAKMEL-DHUJRADRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity against human Beta-2 adrenergic receptor expressed in CHO cells using [125I]iodocyanopindolol
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 640.87, ALogP 7.66, HBA 7, HBD 3, PSA 104.21, QED 0.1
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3ccc(F)c(F)c3)cs2)cc1
InChIKey: PSNUXVHTFCBHQG-LJAQVGFWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity against human Beta-2 adrenergic receptor expressed in CHO cells using [125I]iodocyanopindolol
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 592.69, ALogP 5.82, HBA 7, HBD 3, PSA 104.21, QED 0.17
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3ccc(F)cc3)cs2)cc1
InChIKey: PRENICXUXBJNOT-LJAQVGFWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity against human Beta-2 adrenergic receptor expressed in CHO cells using [125I]iodocyanopindolol
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 574.7, ALogP 5.68, HBA 7, HBD 3, PSA 104.21, QED 0.18
Compound (SMILES): CCCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
InChIKey: GFFLTURAVOQTBS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactococcus lactis subsp. lactis (strain IL1403) (Streptococcuslactis)
UniProt: Q59487
Assay: In vitro inhibition of dihydrofolate reductase enzymes in Neisseria gonorrhoeae
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 318.38, ALogP 2.04, HBA 7, HBD 2, PSA 105.51, QED 0.8
Compound (SMILES): CCCc1cc(Cc2cnc(N)nc2N)cc2c1OC(C)C2C
InChIKey: LSATYGDNBSFOOX-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium berghei str. ANKA
UniProt: Q27713
Assay: In vitro inhibition of dihydrofolate reductase of Plasmodium berghei
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 312.42, ALogP 3.07, HBA 5, HBD 2, PSA 87.05, QED 0.91
Compound (SMILES): C=CCc1cc(Cc2cnc(N)nc2N)cc(OC)c1O
InChIKey: MYPWSRSRUZNFDA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactococcus lactis subsp. lactis (strain IL1403) (Streptococcuslactis)
UniProt: Q59487
Assay: In vitro inhibition of dihydrofolate reductase enzymes in Neisseria gonorrhoeae
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 286.34, ALogP 1.67, HBA 6, HBD 3, PSA 107.28, QED 0.72
Compound (SMILES): COCC12Cc3ccc(O)cc3C(C)(CCC1N(C)C)C2
InChIKey: LMPYGANIBIHENG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79350
Assay: Activity was evaluated by inhibition of the binding of 0.8 nM [3H]- DAMGO at Opioid receptor mu 1 binding site
Measurement: Ki = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 289.42, ALogP 2.95, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)C(C)(C)C)C(C)C
InChIKey: GGKXIITZBSPCQP-IZIWAXSGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Binding affinity against aspartic protease renin.
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 730.03, ALogP 4.9, HBA 7, HBD 5, PSA 170.35, QED 0.12
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)NCCO)C(C)(C)CCC1
InChIKey: JOSHOGBFUULHNI-LYKFAKFTSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Antagonist activity at His-tagged recombinant human sRBP expressed in Escherichia coli BL21(DE3) assessed as disruption of ROH-sRBP-TTR protein interaction after 2 hr by TR-FRET assay
Measurement: EC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 343.51, ALogP 4.63, HBA 2, HBD 2, PSA 49.33, QED 0.52
Compound (SMILES): Nc1sccc1C(=O)c1ccccc1
InChIKey: VXIMIQNIBMDZCM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 203.27, ALogP 2.56, HBA 3, HBD 1, PSA 43.09, QED 0.76
Compound (SMILES): C/C=C/c1cc(Cc2cnc(N)nc2N)cc(/C=C/C)c1OC
InChIKey: UOIQTDSJJJBQGF-YDFGWWAZSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactococcus lactis subsp. lactis (strain IL1403) (Streptococcuslactis)
UniProt: Q59487
Assay: In vitro inhibition of dihydrofolate reductase enzymes in Neisseria gonorrhoeae
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 310.4, ALogP 3.31, HBA 5, HBD 2, PSA 87.05, QED 0.88
Compound (SMILES): CNC1CCC2(C)CC1(CO)Cc1ccc(O)cc12
InChIKey: HBHHFUIZPMLGCC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79350
Assay: Activity was evaluated by inhibition of the binding of 0.8 nM [3H]- DAMGO at Opioid receptor mu 1 binding site
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 261.37, ALogP 1.96, HBA 3, HBD 3, PSA 52.49, QED 0.76
Compound (SMILES): COCC12Cc3ccc(O)cc3C(C)(CCC1N)C2
InChIKey: OIWCGKHLZPNFSY-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Activity was evaluated by inhibition of the binding of 1 nM [3H]U-69593 at Opioid receptor kappa 1 binding site
Measurement: Ki = 53.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 261.36, ALogP 2.35, HBA 3, HBD 2, PSA 55.48, QED 0.86
Compound (SMILES): CC12CCC(N)C(CO)(Cc3ccc(O)cc31)C2
InChIKey: TYULFMDMDFGHME-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79350
Assay: Activity was evaluated by inhibition of the binding of 0.8 nM [3H]- DAMGO at Opioid receptor mu 1 binding site
Measurement: Ki = 40.6 nM (pChEMBL 7.389999866485596)
Descriptors: MW 247.34, ALogP 1.7, HBA 3, HBD 3, PSA 66.48, QED 0.71
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1CCC(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1
InChIKey: QQVCTYISHLKPPR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Rises in intracellular [Ca2+] levels by using [Ca2+] sensitive Fluo4 dye in C-C chemokine receptor type 5-transfected CHO cells.
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 469.63, ALogP 5, HBA 5, HBD 0, PSA 52.57, QED 0.53
Compound (SMILES): Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1
InChIKey: FBZSHCHGNUZBDT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Rises in intracellular [Ca2+] levels by using [Ca2+] sensitive Fluo4 dye in C-C chemokine receptor type 5-transfected CHO cells.
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 484.64, ALogP 4.84, HBA 4, HBD 0, PSA 53.73, QED 0.38
Compound (SMILES): Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1
InChIKey: KFDHCUNXEPNTLZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Rises in intracellular [Ca2+] levels by using [Ca2+] sensitive Fluo4 dye in C-C chemokine receptor type 5-transfected CHO cells.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 498.67, ALogP 5.23, HBA 4, HBD 0, PSA 53.73, QED 0.36
Compound (SMILES): Cc1ccc(C2(c3ccc(C)cc3)CC(=O)N(CCCN3CCC(C#N)(c4ccccc4C)CC3)C2=O)cc1
InChIKey: SQCNBRHPDWAEHY-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity towards cloned human Alpha-1D adrenergic receptor
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 519.69, ALogP 5.6, HBA 4, HBD 0, PSA 64.41, QED 0.38
Compound (SMILES): Cc1ccc(C2(c3ccc(C)cc3)OC(=O)N(CCCN3CCC(C#N)(c4ccccc4C)CC3)C2=O)cc1
InChIKey: PSJOYKASTCTBMB-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity towards cloned human Alpha-1D adrenergic receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 521.66, ALogP 5.78, HBA 5, HBD 0, PSA 73.64, QED 0.39
Compound (SMILES): Cc1ccc(C(O)(C(=O)NCCCN2CCC(C#N)(c3ccccc3)CC2)c2ccc(C)cc2)cc1
InChIKey: QILUJNITRUUHBK-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity towards cloned human Alpha-1D adrenergic receptor
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 481.64, ALogP 4.6, HBA 4, HBD 2, PSA 76.36, QED 0.46