lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1cccc2ccc(/C=C/c3ccccc3)nc12
InChIKey: BKVXKVKAUFFGAM-PKNBQFBNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested in vitro to inhibit human immuno virus-1 (HIV-1) using enzymatic disintegration assay.
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: Inhibition constant determined against Acetylcholinesterase (AChE) receptor.
Measurement: Ki = 1.63 nM (pChEMBL 8.789999961853027)
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(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 = 1200 nM (pChEMBL 5.920000076293945)
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(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 = 820 nM (pChEMBL 6.090000152587891)
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 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 = 15 nM (pChEMBL 7.820000171661377)
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 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 = 21.9 nM (pChEMBL 7.659999847412109)
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: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity was tested against Src protein tyrosine kinase
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity was tested against FLK kinase
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity was tested against FLK kinase
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 324.29, ALogP 1.92, HBA 4, HBD 3, PSA 108.49, QED 0.58
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: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibitory concentration on Bovine Cathepsin D
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 237.71, ALogP 3.21, HBA 3, HBD 1, PSA 43.09, QED 0.82
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(C(F)(F)F)cc1
InChIKey: DDASMJFFKOSRQN-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 = 1830 nM (pChEMBL 5.739999771118164)
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 integrin alphaIIb-beta3 in platelet aggregation assay
Measurement: IC50 = 10 nM (pChEMBL 8)
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), Rattus norvegicus
UniProt: P18901
Assay: Inhibition of [3H]SCH-23,390 binding to Dopamine receptor D1 at 0.25 nM
Measurement: Ki = 2.35 nM (pChEMBL 8.630000114440918)
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: Antagonistic activity against monkey C-C chemokine receptor type 5.
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
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: Antagonistic activity against monkey C-C chemokine receptor type 5.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 467.66, ALogP 6.21, HBA 3, HBD 0, PSA 26.79, QED 0.45
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: Equilibrium dissociation constant was measured from displacement of L-762,745 from Fibrinogen receptor of human platelets by flow cytometry
Measurement: Kd = 0.023 nM (pChEMBL 10.640000343322754)
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 = 31622.8 nM (pChEMBL 4.5)
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(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 = 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: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: In vitro inhibitory activity against recombinant human Cdc25B using fluorescein diphosphate (FDP) as a substrate
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
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: Inhibitory concentration against HIV-1 replication by interfering with virus reverse transcriptase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
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(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 = 915 nM (pChEMBL 6.039999961853027)
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 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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 362.27, ALogP 3.49, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): CC(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1c[nH]c2ccccc12
InChIKey: IXCDIIJZUJIVRP-QHCPKHFHSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Concentration required for binding affinity to Tachykinin receptor 3 in chinese hamster ovary cells
Measurement: IC50 = 9420 nM (pChEMBL 5.03000020980835)
Descriptors: MW 432.52, ALogP 4.05, HBA 3, HBD 4, PSA 99.01, QED 0.34
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1cccc(Cl)c1
InChIKey: DODGXHTYDVSRSQ-KPKJPENVSA-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 = 53.6 nM (pChEMBL 7.269999980926514)
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: 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 = 208 nM (pChEMBL 6.679999828338623)
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: 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 = 92.9 nM (pChEMBL 7.03000020980835)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [125]IBNtxA from mouse KOR stably expressed in CHO cell membranes incubated for 90 mins
Measurement: Ki = 7180 nM (pChEMBL 5.139999866485596)
Descriptors: MW 414.5, ALogP 3.84, HBA 5, HBD 1, PSA 83.61, QED 0.26
Compound (SMILES): Nc1sc2c(c1C(=O)c1ccc(Cl)cc1)CCCC2
InChIKey: OTZVBZFYMFTYKH-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 291.8, ALogP 4.09, HBA 3, HBD 1, PSA 43.09, QED 0.85
Compound (SMILES): Nc1sc2c(c1C(=O)c1ccccc1)CCCC2
InChIKey: QJCQJXOEXKINTC-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 257.36, ALogP 3.44, HBA 3, HBD 1, PSA 43.09, QED 0.84
Compound (SMILES): c1cc(N2CCNCC2)c2occc2c1
InChIKey: KFVKNZPFYQDNAE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of radioligand [3H]2-(di-N-propylamino)-8-hydroxytetralin from 5-hydroxytryptamine 1A receptor in rat frontal cortex homogenate
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 202.26, ALogP 1.84, HBA 3, HBD 1, PSA 28.41, QED 0.76
Compound (SMILES): O=C1Nc2cc(-c3ccccc3)ccc2/C1=C/c1[nH]cc2c1CCOC2=O
InChIKey: IBBDZRORXASUQY-BOPFTXTBSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity was tested against FLK kinase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity was tested against FLK kinase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity was tested against FLK kinase
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 363.42, ALogP 2.69, HBA 4, HBD 3, PSA 83.22, QED 0.57
Compound (SMILES): CCCCCCCC(=O)OC[C@H](NC(=O)C(C)(C)N)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12.O=C(O)C(F)(F)F
InChIKey: UGKSOWGQINMOFO-FTBISJDPSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Functional potency measured as intracellular calcium elevation in Hek-293 cells expressing hGHSR1a
Measurement: EC50 = 378.1 nM (pChEMBL 6.420000076293945)
Descriptors: MW 564.75, ALogP 2.45, HBA 7, HBD 2, PSA 139.11, QED 0.29
Compound (SMILES): CCCCCCCC(=O)OC[C@@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12.O=C(O)C(F)(F)F
InChIKey: DHQUQNWDSJVANI-PEADMDKFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Functional potency measured as intracellular calcium elevation in Hek-293 cells expressing hGHSR1a
Measurement: EC50 = 68.2 nM (pChEMBL 7.170000076293945)
Descriptors: MW 623.77, ALogP 0.15, HBA 9, HBD 4, PSA 188.44, QED 0.16
Compound (SMILES): CC(C)n1nc(C(=O)NC2CCNCC2)c2ccccc21
InChIKey: ZXWYURDDEARWLC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 286.38, ALogP 2.1, HBA 4, HBD 2, PSA 58.95, QED 0.91
Compound (SMILES): O=C1Nc2cccc(CCO)c2/C1=C/c1[nH]cc2c1CCOC2=O
InChIKey: KJUURYWTEJSJCF-WQLSENKSSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity was tested against FLK kinase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 324.34, ALogP 1.76, HBA 4, HBD 3, PSA 91.42, QED 0.59
Compound (SMILES): Cc1cc(-c2cc(-c3ccccc3)cc(N(C)CCc3ccccn3)n2)ccc1O
InChIKey: GREQBSJJGDAHBG-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Ability to displace [3H]17-beta-estradiol from Estrogen receptor beta by scintillation proximity assay.
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 395.51, ALogP 5.5, HBA 4, HBD 1, PSA 49.25, QED 0.47
Compound (SMILES): c1ccc(N2CCN(Cc3c[nH]c4ccccc34)CC2)cc1
InChIKey: FDOZNCJWYJMHAG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards cloned human Dopamine receptor D3 stably expressed in CHO cells was evaluated using [3H]spiperone as radioligand
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against the Dopamine receptor D2 in rat striatum by using [3H]spiperone radioligand
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
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: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
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 cisapride
Measurement: EC50 = 72.44 nM (pChEMBL 7.139999866485596)
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)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12.O=C(O)C(F)(F)F
InChIKey: DHQUQNWDSJVANI-SJEIDVEUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Functional potency measured as intracellular calcium elevation in Hek-293 cells expressing hGHSR1a
Measurement: EC50 = 448.5 nM (pChEMBL 6.349999904632568)
Descriptors: MW 623.77, ALogP 0.15, HBA 9, HBD 4, PSA 188.44, QED 0.16
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)[C@@H](COCc3ccccc3)NC(=O)[C@H](CO)NC(=O)CN)CC2)c2ccccc21.O=C(O)C(F)(F)F
InChIKey: CIKDYZHNAWXDEF-PEADMDKFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Functional potency measured as intracellular calcium elevation in Hek-293 cells expressing hGHSR1a
Measurement: EC50 = 7.95 nM (pChEMBL 8.100000381469727)
Descriptors: MW 587.7, ALogP -0.54, HBA 8, HBD 4, PSA 171.37, QED 0.27
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: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist activity at SNAP-tagged human GHSR expressed in HEK293T cells assessed as reduction in inositol phosphate production after 30 mins by HTRF assay
Measurement: EC50 = 1.51 nM (pChEMBL 8.819999694824219)
Descriptors: MW 3370.92
Compound (SMILES): COc1cccc(N2CCNCC2)c1
InChIKey: PZIBVWUXWNYTNL-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity for Beta-1 adrenergic receptor by displacing [3H]dihydroalprenolol, in partially purified membrane fractions from canine ventricular muscle in the presence of 1 uM zinterol
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
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: 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 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 443.71, ALogP 3.98, HBA 3, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): Clc1ccc(C(CCNCCc2c[nH]cn2)c2ccccn2)cc1
InChIKey: ZVNHZWIGMSZHHI-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 = 56 nM (pChEMBL 7.25)
Descriptors: MW 340.86, ALogP 3.81, HBA 3, HBD 2, PSA 53.6, QED 0.61
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: Antagonistic activity against monkey C-C chemokine receptor type 5.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
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: Antagonistic activity against monkey C-C chemokine receptor type 5.
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 537.71, ALogP 4.97, HBA 5, HBD 0, PSA 77.52, QED 0.33
Compound (SMILES): Clc1ccc(C(CCNCCCCc2c[nH]cn2)c2ccccn2)cc1
InChIKey: YZQOOIBEGBPDFU-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 = 10 nM (pChEMBL 8)
Descriptors: MW 368.91, ALogP 4.59, HBA 3, HBD 2, PSA 53.6, QED 0.51
Compound (SMILES): Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)(N2CCC(N(Cc3ccccc3C#N)c3ccccc3)CC2)CC1
InChIKey: AZJZWAKIHZVOES-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 > 3000 nM (pChEMBL 5.5229997634887695)
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: HIV integrase inhibitory potency was evaluated as IC50 on 3' processing of target DNA.
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: Antagonistic activity against monkey C-C chemokine receptor type 5.
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
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: 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 = 1140 nM (pChEMBL 5.940000057220459)
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: Antagonistic activity against monkey C-C chemokine receptor type 5.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
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: Antagonistic activity against monkey C-C chemokine receptor type 5.
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 481.68, ALogP 6.6, HBA 3, HBD 0, PSA 26.79, QED 0.41
Compound (SMILES): CN(CCCc1c[nH]cn1)CCC(c1ccc(Cl)cc1)c1ccccn1
InChIKey: YSBZGIJBIATWMA-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 368.91, ALogP 4.54, HBA 3, HBD 1, PSA 44.81, QED 0.6
Compound (SMILES): CCCCCCCC(=O)OC[C@H](NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: VDHNKZWDTAZSFR-UFYCRDLUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Functional potency measured as intracellular calcium elevation in Hek-293 cells expressing hGHSR1a
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 522.6, ALogP -0.38, HBA 8, HBD 6, PSA 197.15, QED 0.11
Compound (SMILES): Cc1ccc2cccc(OC(=O)/C=C/c3ccc(O)c(O)c3)c2n1
InChIKey: UMTKJZMUVSNGQY-JXMROGBWSA-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 321.33, ALogP 3.57, HBA 5, HBD 2, PSA 79.65, QED 0.33
Compound (SMILES): CCCCCCCC(=O)OC[C@@H](NC(=O)C(C)(C)N)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12.O=C(O)C(F)(F)F
InChIKey: UGKSOWGQINMOFO-VZYDHVRKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Functional potency measured as intracellular calcium elevation in Hek-293 cells expressing hGHSR1a
Measurement: EC50 = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 564.75, ALogP 2.45, HBA 7, HBD 2, PSA 139.11, QED 0.29
Compound (SMILES): CCCCCCCC(=O)OC[C@@H](NC(=O)[C@@H](N)CO)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12.O=C(O)C(F)(F)F
InChIKey: SPENCPCHRADLJP-UMIAIAFLSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Functional potency measured as intracellular calcium elevation in Hek-293 cells expressing hGHSR1a
Measurement: EC50 = 432.2 nM (pChEMBL 6.360000133514404)
Descriptors: MW 566.72, ALogP 1.03, HBA 8, HBD 3, PSA 159.34, QED 0.24
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: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity using guinea pig brain membrane preparations, towards Opioid receptor mu 1 using [3H]- DAMGO as radioligand
Measurement: Ki = 12.02 nM (pChEMBL 7.920000076293945)
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), Cavia porcellus
UniProt: O70528
Assay: 5-hydroxytryptamine 4 receptor agonist activity, concentration which gave 50% increase in the response to electrically-stimulated myenteric plexus and longitudinal muscle of the guinea pig ileum
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
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: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1-type opioid receptor in guinea pig brain homogenates
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
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 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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 382.94, ALogP 4.93, HBA 3, HBD 1, PSA 44.81, QED 0.51
Compound (SMILES): O=C(NCCCCc1c[nH]cn1)NCCC(c1ccc(Cl)cc1)c1ccccn1
InChIKey: PWSIXOXFPXIHAG-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 411.94, ALogP 4.3, HBA 3, HBD 3, PSA 82.7, QED 0.43
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: HIV integrase inhibitory potency was evaluated as IC50 on 3' processing of target DNA.
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: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
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: 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 = 600 nM (pChEMBL 6.21999979019165)
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: HIV integrase inhibitory potency was evaluated as IC50 on 3' processing of target DNA.
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 279.3, ALogP 3.52, HBA 4, HBD 3, PSA 73.58, QED 0.63
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)[C@@H](COCc3ccccc3)NC(=O)[C@@H](N)CO)CC2)c2ccccc21.O=C(O)C(F)(F)F
InChIKey: KCAANCTYGBJDON-UMIAIAFLSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Functional potency measured as intracellular calcium elevation in Hek-293 cells expressing hGHSR1a
Measurement: EC50 = 69.2 nM (pChEMBL 7.159999847412109)
Descriptors: MW 530.65, ALogP 0.35, HBA 7, HBD 3, PSA 142.27, QED 0.42
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(NCc3ccccc3)CC2)CC1
InChIKey: TXJVJGOVBNVZNM-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 419.61, ALogP 4.55, HBA 3, HBD 1, PSA 35.58, QED 0.77
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: Antagonistic activity against monkey C-C chemokine receptor type 5.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
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: 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 = 154.88 nM (pChEMBL 6.809999942779541)
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), Lactococcus lactis subsp. lactis (strain IL1403) (Streptococcuslactis)
UniProt: Q59487
Assay: In vitro inhibition of dihydrofolate reductase enzymes in Neisseria gonorrhoeae
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 316.36, ALogP 1.81, HBA 7, HBD 2, PSA 105.51, QED 0.75
Compound (SMILES): COC(=O)C(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NCCN1CCOCC1
InChIKey: WLTLARBMGKAORP-HVUBRIRVSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibitory concentration on Bovine Cathepsin D
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 698.84, ALogP -1.85, HBA 11, HBD 5, PSA 204.94, QED 0.09
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: Antagonistic activity against monkey C-C chemokine receptor type 5.
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
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: Inhibition of HIV1 integrase 3' processing activity
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)OC1OCC=C2OC(=O)C=C21
InChIKey: UUHUDZPFTKBABY-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against hepatitis C virus NS3 protease
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 196.16, ALogP 0.27, HBA 5, HBD 0, PSA 61.83, QED 0.56
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: HIV integrase inhibitory potency was evaluated as IC50 on 3' processing of target DNA.
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): N#Cc1ccc2ccc(/C=C/c3ccc(O)c(O)c3)nc2c1O
InChIKey: QMYNGXWWLNNZRF-LZCJLJQNSA-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 304.31, ALogP 3.39, HBA 5, HBD 3, PSA 97.37, QED 0.63
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: Antagonistic activity against monkey C-C chemokine receptor type 5.
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
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: Antagonistic activity against monkey C-C chemokine receptor type 5.
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
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), Rattus norvegicus
UniProt: P16610
Assay: Binding affinity by displacement of radiolabeled GR-100679 from Tachykinin receptor 2 from homogenized rat colon
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
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: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
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), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibition of rat liver dihydrofolate reductase.
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
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: Antagonistic activity against monkey C-C chemokine receptor type 5.
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
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: Binding affinity against Vanilloid receptor in dorsal Root Ganglion (DRG) membranes using [3H]RTX binding assay.
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Activity was evaluated by inhibition of the binding of 1 nM [3H]DPDPE at Opioid receptor delta 1 binding site
Measurement: Ki > 10000 nM (pChEMBL 5)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Activity was evaluated by inhibition of the binding of 1 nM [3H]DPDPE at Opioid receptor delta 1 binding site
Measurement: Ki > 100000 nM (pChEMBL 4)
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), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibition of rat liver dihydrofolate reductase.
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 296.37, ALogP 2.39, HBA 5, HBD 3, PSA 98.05, QED 0.71
Compound (SMILES): N[C@@H](C[C@@H](C/C=C/c1ccc(C(=O)O)cc1)C(=O)O)C(=O)O
InChIKey: XMCWRYHYVKPHFB-HHDBNCKJSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Binding affinity against human ionotropic glutamate receptor ionotropic kainate 2 in HEK293 cells using [3H]kainate as radioligand
Measurement: Ki = 27280 nM (pChEMBL 4.559999942779541)
Descriptors: MW 307.3, ALogP 1.29, HBA 4, HBD 4, PSA 137.92, QED 0.57
Compound (SMILES): N#Cc1ccc(/C=C/C[C@H](C[C@H](N)C(=O)O)C(=O)O)cc1
InChIKey: HCTVQIDZKYRCLW-XXUGLENDSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Binding affinity against human ionotropic glutamate receptor ionotropic kainate 2 in HEK293 cells using [3H]kainate as radioligand
Measurement: Ki = 4491 nM (pChEMBL 5.349999904632568)
Descriptors: MW 288.3, ALogP 1.46, HBA 4, HBD 3, PSA 124.41, QED 0.7
Compound (SMILES): Cc1ccc(C2(c3ccc(C)cc3)CC(=S)N(CCCN3CCC(C#N)(c4ccccc4Cl)CC3)C2=O)cc1
InChIKey: IEMRAOUETYELPW-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity towards cloned human Alpha-1B adrenergic receptor
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
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-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity towards cloned human Alpha-1B adrenergic receptor
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
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-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity towards cloned human Alpha-1B adrenergic receptor
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 540.11, ALogP 5.95, HBA 4, HBD 0, PSA 64.41, QED 0.35
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)CSSC[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)CNC1=O
InChIKey: NSQLIUXCMFBZME-GDABCYKPSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Displacement of [125I]- ANP from the Atrial natriuretic peptide receptor A.
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 3080.5
Compound (SMILES): CC[C@H](C)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)Cc1ccc(NC(=O)c2ccc3ccccc3c2)cc1)[C@@H](C)CC
InChIKey: LLIWCAYHKZUTHH-YKRRANDESA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Displacement of [125I]- ANP from the Atrial natriuretic peptide receptor A.
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 871.1, ALogP 1.91, HBA 8, HBD 10, PSA 303.4, QED 0.03
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(CC(C)O)c1O
InChIKey: WRTDZAZMGCWWCS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibition of rat liver dihydrofolate reductase.
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
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), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibition of rat liver dihydrofolate reductase.
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Neuroleptic activity in terms of [3H]spiroperidol binding to Dopamine receptor D2 in rat striatal membrane.
Measurement: IC50 = 53.8 nM (pChEMBL 7.269999980926514)
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: Antagonistic activity against monkey C-C chemokine receptor type 5.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
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-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity (measured using [125I]iodocyanopindolol) against human Beta-1 adrenergic receptor expressed in CHO cells
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
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-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity (measured using [125I]iodocyanopindolol) against human Beta-1 adrenergic receptor expressed in CHO cells
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-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity (measured using [125I]iodocyanopindolol) against human Beta-1 adrenergic receptor expressed in CHO cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 574.7, ALogP 5.68, HBA 7, HBD 3, PSA 104.21, QED 0.18
Compound (SMILES): N[C@@H](C[C@@H](C/C=C/c1c(Cl)cccc1Cl)C(=O)O)C(=O)O
InChIKey: SUPABNAXCCLJMI-PRWSZKMTSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Binding affinity against human ionotropic glutamate receptor ionotropic kainate 2 in HEK293 cells using [3H]kainate as radioligand
Measurement: Ki = 1568 nM (pChEMBL 5.800000190734863)
Descriptors: MW 332.18, ALogP 2.9, HBA 3, HBD 3, PSA 100.62, QED 0.71
Compound (SMILES): N[C@@H](C[C@@H](C/C=C/c1ccc(-c2ccccc2)cc1)C(=O)O)C(=O)O
InChIKey: FGBTXHAWGXPKPW-ZLKFPQNLSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Binding affinity against human ionotropic glutamate receptor ionotropic kainate 2 in HEK293 cells using [3H]kainate as radioligand
Measurement: Ki = 5650 nM (pChEMBL 5.25)
Descriptors: MW 339.39, ALogP 3.26, HBA 3, HBD 3, PSA 100.62, QED 0.69
Compound (SMILES): CC(C)=CCN1Cc2c(C)ccc3nc(S)n(c23)C[C@@H]1C
InChIKey: RZFLHYQFGJSNNI-ZDUSSCGKSA-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 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 301.46, ALogP 3.8, HBA 4, HBD 1, PSA 21.06, QED 0.67
Compound (SMILES): CCCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
InChIKey: GFFLTURAVOQTBS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibition of rat liver dihydrofolate reductase.
Measurement: IC50 = 94500 nM (pChEMBL 4.03000020980835)
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: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibition of rat liver dihydrofolate reductase.
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
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), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibition of rat liver dihydrofolate reductase.
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 286.34, ALogP 1.67, HBA 6, HBD 3, PSA 107.28, QED 0.72