lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1ccc(NCC(O)CON=C(C2CC2)C2CC2)cc1
InChIKey: BZZGFQBQMDECGA-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Beta-1 adrenergic receptor-Antagonism in isolated rat heart ventricle. ( for R-enantiomer)
Measurement: Kd = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 330.47, ALogP 3.95, HBA 4, HBD 2, PSA 53.85, QED 0.56
Compound (SMILES): CC[C@]1(C(=O)N[C@H](C)COc2ccccc2)C(C)C1(Cl)Cl
InChIKey: IHMYHDMFLZNJLA-KKXIITGPSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibitory activity against scytalone dehydratase enzyme obtained from Magnaporthe grisea
Measurement: Ki = 0.0835 nM (pChEMBL 10.079999923706055)
Descriptors: MW 330.26, ALogP 3.79, HBA 2, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)NCCCCCNC(=O)c2ccc(Cl)cc2)C1
InChIKey: WNRYFOCASVSPDN-PKTZIBPZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high affinity DA uptake into rat synaptosomes using [3H]DA
Measurement: Ki = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 476.45, ALogP 4.75, HBA 3, HBD 2, PSA 61.44, QED 0.51
Compound (SMILES): COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C(C)c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: HPZXFJLEWNDGNJ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1B adrenergic receptor.
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 453.54, ALogP 3.41, HBA 6, HBD 1, PSA 101.78, QED 0.27
Compound (SMILES): Nc1ccc(-c2ccccc2)cc1
InChIKey: DMVOXQPQNTYEKQ-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 169.23, ALogP 2.94, HBA 1, HBD 1, PSA 26.02, QED 0.65
Compound (SMILES): Cc1cc(C)cc(C(=O)N2CC[C@H](NCc3cnc4ccccc4c3)C[C@H]2Cc2ccccc2)c1
InChIKey: UISKGTZVONGFBF-URLMMPGGSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Compound was tested for inhibition of [125I]eledoisin radioligand binding to NK3 receptor from gerbil cortex
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 463.63, ALogP 5.86, HBA 3, HBD 1, PSA 45.23, QED 0.39
Compound (SMILES): CSc1cc2c(cc1C(F)(F)C(F)(F)F)N(C(=O)Nc1cccnc1)CC2
InChIKey: CGYUZGMBQZEWFR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 2B receptor expressed in HEK 293 cells using [3H]5-HT as radioligand
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 403.38, ALogP 5.05, HBA 3, HBD 1, PSA 45.23, QED 0.58
Compound (SMILES): CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2nc(C3CCC3)cs2)c1
InChIKey: SGNDWKCYBYQDMG-FWFQWLPWSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition of [3H]LTD4 binding on guinea-pig lung membranes
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 561.81, ALogP 8.47, HBA 5, HBD 2, PSA 70.42, QED 0.22
Compound (SMILES): CC[C@]1(C(=O)N[C@H](C)COc2ccccc2F)C(C)C1(Cl)Cl
InChIKey: KIRZWHZCTTVQKO-MKOUYDOKSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibitory activity against scytalone dehydratase enzyme obtained from Magnaporthe grisea
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 348.25, ALogP 3.93, HBA 2, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): CC[C@]1(C(=O)N[C@H](C)COc2ccc(F)cc2)C(C)C1(Cl)Cl
InChIKey: FCANZSIVCOGJRL-MKOUYDOKSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibitory activity against scytalone dehydratase enzyme obtained from Magnaporthe grisea
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 348.25, ALogP 3.93, HBA 2, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): CNC(=N)NC(=O)Nc1c(C)cccc1C
InChIKey: RRHJHSBDJDZUGL-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 220.28, ALogP 1.58, HBA 2, HBD 4, PSA 77.01, QED 0.43
Compound (SMILES): O=C(Nc1cccnc1)N1CCc2cc(I)c(Cl)cc21
InChIKey: JQICQYRHIKFUGD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]mesulergine as radioligand
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 399.62, ALogP 3.93, HBA 2, HBD 1, PSA 45.23, QED 0.74
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(C#N)(c3ccc(F)cc3F)CC2)[C@@H](c2ccc(F)c(F)c2)CC(=O)N1C
InChIKey: WIVOLWKUZIBRAF-OAQYLSRUSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro antagonism at Alpha-1B adrenergic receptor
Measurement: Ki = 842 nM (pChEMBL 6.079999923706055)
Descriptors: MW 542.58, ALogP 4.53, HBA 4, HBD 1, PSA 76.44, QED 0.41
Compound (SMILES): Nc1nc(N)c2c(n1)CCC2CCCc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: DSPMDRAVVJOBBC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Compound was tested for the inhibition of dihydrofolate reductase in Bovine liver
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 441.49, ALogP 1.74, HBA 7, HBD 5, PSA 181.52, QED 0.37
Compound (SMILES): C=CCc1ccc(O)c(OC)c1
InChIKey: RRAFCDWBNXTKKO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 164.2, ALogP 2.13, HBA 2, HBD 1, PSA 29.46, QED 0.69
Compound (SMILES): Brc1c(NC2=NCCN2)ccc2nccnc12
InChIKey: XYLJNLCSTIOKRM-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19328
Assay: Displacement of rauwolscine from rat Alpha-2B adrenergic receptor expressed in CHO cells
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 292.14, ALogP 1.76, HBA 5, HBD 2, PSA 62.2, QED 0.84
Compound (SMILES): Nc1nc(N)c2c(n1)CCC2CCc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: DSEABRSLDYUZCE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Compound was tested for the inhibition of dihydrofolate reductase in Bovine liver
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 427.46, ALogP 1.35, HBA 7, HBD 5, PSA 181.52, QED 0.39
Compound (SMILES): Oc1ccc(CCCN2CCc3c([nH]c4ccccc34)C2)cc1
InChIKey: NVPKBSOCBDWMOI-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Inhibition of NMDA receptor NR2B subunit (unknown origin)
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 306.41, ALogP 3.86, HBA 2, HBD 2, PSA 39.26, QED 0.77
Compound (SMILES): OC(CN(Cc1cccc(-c2ccoc2)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
InChIKey: VTBDWVSKMWERMQ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 453.46, ALogP 6.67, HBA 4, HBD 1, PSA 45.84, QED 0.32
Compound (SMILES): Cc1c(C(O)C(F)(F)F)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: BSQJYQPWHDYDFX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.42, ALogP 4.59, HBA 4, HBD 1, PSA 59.3, QED 0.62
Compound (SMILES): Cc1ccccc1C1(C#N)CCN(CCCNC(=O)C(c2ccc(Cl)cc2)C(C)C)CC1
InChIKey: QVVUBPXTGZZTIW-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1B adrenergic receptor.
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 452.04, ALogP 5.45, HBA 3, HBD 1, PSA 56.13, QED 0.54
Compound (SMILES): N#CC1(c2ccccc2)CCN(CCCNC(=O)C(c2ccccc2)C2CCCC2)CC1
InChIKey: CYPCIJWPPPMXEY-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1B adrenergic receptor.
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 429.61, ALogP 5.02, HBA 3, HBD 1, PSA 56.13, QED 0.6
Compound (SMILES): Cc1cccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C
InChIKey: SZRPDCCEHVWOJX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: In vitro transactivation of rat Peroxisome proliferator activated receptor alpha
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 323.81, ALogP 3.67, HBA 5, HBD 2, PSA 75.11, QED 0.5
Compound (SMILES): Cc1c(C#N)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: QEGGTROSBAMMCJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.41, ALogP 3.87, HBA 4, HBD 0, PSA 62.86, QED 0.72
Compound (SMILES): Cc1c(S(=O)(=O)C(F)(F)F)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: KTMKEINUHDKOBD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 461.46, ALogP 4.29, HBA 5, HBD 0, PSA 73.21, QED 0.54
Compound (SMILES): CCn1c(C)nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)NC)cc4)c3Cl)cccc21
InChIKey: BYKZZMXPZYHALP-LFIBNONCSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition specific binding of [3H]BK (1.0 nM) to human Bradykinin receptor B2 which was expressed in CHO (Chinese hamster ovary) cells by 50%.
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 608.53, ALogP 5.4, HBA 6, HBD 2, PSA 105.56, QED 0.23
Compound (SMILES): Cc1ccc(C(C(=O)NCCCN2CCC(C(N)=O)(c3ccccc3)CC2)c2ccc(C)cc2)cc1
InChIKey: HUIYDWXIISSZPP-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1B adrenergic receptor.
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 483.66, ALogP 4.46, HBA 3, HBD 2, PSA 75.43, QED 0.44
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)NCCCNC(=O)[C@H]2CN(C)CC[C@@H]2c2ccc(Cl)cc2)C1
InChIKey: YXUHGNSTVHJZTH-XDZXDJIYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high affinity DA uptake into rat synaptosomes using [3H]DA
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 545.55, ALogP 4.39, HBA 4, HBD 2, PSA 64.68, QED 0.48
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@H](C(=O)NCCCNC(=O)[C@@H]2CN(C)CC[C@H]2c2ccc(Cl)cc2)C1
InChIKey: YXUHGNSTVHJZTH-GWMMUDDPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high affinity DA uptake into rat synaptosomes using [3H]DA
Measurement: Ki = 5090 nM (pChEMBL 5.289999961853027)
Descriptors: MW 545.55, ALogP 4.39, HBA 4, HBD 2, PSA 64.68, QED 0.48
Compound (SMILES): CNC(=O)[C@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: ABJWYMYTLWBPQC-OLZOCXBDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high affinity DA uptake into rat synaptosomes using [3H]DA
Measurement: Ki > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 266.77, ALogP 2.12, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): Cc1ccc(C(C(=O)NCCCN2CCC(C#N)(c3ccccc3C)CC2)C(C)C)cc1
InChIKey: JKMSDGXSNFPBBL-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1B adrenergic receptor.
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 431.62, ALogP 5.11, HBA 3, HBD 1, PSA 56.13, QED 0.59
Compound (SMILES): N#CC1(c2ccccc2)CCN(CCCNC(=O)C(c2ccccc2)C2CCCCC2)CC1
InChIKey: ZZLUJXKQWVKZFY-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1B adrenergic receptor.
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 443.64, ALogP 5.41, HBA 3, HBD 1, PSA 56.13, QED 0.55
Compound (SMILES): O=C(CC1SC(c2ccc(Cl)cc2)N(CC(=O)NCCCN2CCOCC2)C1=O)NCc1cccc2ccccc12
InChIKey: KXJBQCVXYDWADS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibition of [125I]MDC binding to recombinant human C-C chemokine receptor type 4 (CCR4) expressed in murine pre-B cells
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 595.17, ALogP 3.98, HBA 6, HBD 2, PSA 90.98, QED 0.33
Compound (SMILES): Cc1ccc(-c2ccc(F)cc2)n1-c1ccc(S(C)(=O)=O)cc1
InChIKey: ZPBAXSZKIYTVQU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.4, ALogP 4, HBA 3, HBD 0, PSA 39.07, QED 0.73
Compound (SMILES): CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)n1cccc(NC(=O)OCc2ccccc2)c1=O
InChIKey: VRDRRVVEIOUTHL-HXAJWNEWSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: antirhinoviral activity against Human Rhinovirus Protease 3C (serotype 1A)
Measurement: EC50 = 1248 nM (pChEMBL 5.900000095367432)
Descriptors: MW 574.63, ALogP 3.25, HBA 8, HBD 3, PSA 158.82, QED 0.2
Compound (SMILES): Cc1c(C(=O)c2ccccc2)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: FUNWFIDUKZOKJX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 433.5, ALogP 5.23, HBA 4, HBD 0, PSA 56.14, QED 0.41
Compound (SMILES): Cc1ccc(C(C(=O)NCCCN2CCC(c3ccccc3)CC2)c2ccc(C)cc2)cc1
InChIKey: DULYYRLDWDENEO-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1B adrenergic receptor.
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 440.63, ALogP 5.82, HBA 2, HBD 1, PSA 32.34, QED 0.45
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(C#N)(c3ccccc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)CC(=O)N1C
InChIKey: SETQMFVPTQZLOH-HSZRJFAPSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro antagonism at Alpha-1B adrenergic receptor
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 531.61, ALogP 4.12, HBA 5, HBD 1, PSA 100.23, QED 0.54
Compound (SMILES): Clc1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1N2
InChIKey: JNNOSTQEZICQQP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 312.8, ALogP 3.38, HBA 4, HBD 2, PSA 39.66, QED 0.78
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(C#N)(c3ccc(F)cc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)CC(=O)N1
InChIKey: KAXNWVHHUKHNDK-JOCHJYFZSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro antagonism at Alpha-1B adrenergic receptor
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 535.57, ALogP 3.92, HBA 5, HBD 2, PSA 109.02, QED 0.52
Compound (SMILES): Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: IODOBBFRLZLCJR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.4, ALogP 4, HBA 3, HBD 0, PSA 39.07, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccn2-c2ccc(F)cc2)cc1
InChIKey: SDMAKWYZTOWLGF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.37, ALogP 3.69, HBA 3, HBD 0, PSA 39.07, QED 0.74
Compound (SMILES): CCCCCCNC(=O)Nc1c(OCCCn2cnc(-c3ccccc3)c2)cccc1N(C)C
InChIKey: CSTKENWENAOKCJ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from rabbit intestine microsomes.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 463.63, ALogP 5.79, HBA 5, HBD 2, PSA 71.42, QED 0.31
Compound (SMILES): CCCCCNC(=O)Nc1c(OCCn2cnc(-c3ccccc3)c2)cccc1N(C)C
InChIKey: WEPJCYOFKWLPHG-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from rabbit intestine microsomes.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 435.57, ALogP 5.01, HBA 5, HBD 2, PSA 71.42, QED 0.42
Compound (SMILES): CCCCCNC(=O)Nc1c(OCCCn2cnc(-c3cccc4ccccc34)c2)cccc1N(C)C
InChIKey: KCNZHXUNAXRGCI-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from rabbit intestine microsomes.
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 499.66, ALogP 6.55, HBA 5, HBD 2, PSA 71.42, QED 0.22
Compound (SMILES): CCCCCCC(CC(=O)NO)S(=O)(=O)c1ccc(OC)c(OC2CCCC2)c1
InChIKey: DLSHWTXXGZXIQU-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against recombinant matrix metalloprotease-2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.56, ALogP 4.02, HBA 6, HBD 2, PSA 101.93, QED 0.3
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)NCCCCCCNC(=O)[C@H]2CN(C)CC[C@@H]2c2ccc(Cl)cc2)C1
InChIKey: PQEPTRHVJCVMTO-XAZDILKDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high affinity DA uptake into rat synaptosomes using [3H]DA
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 587.64, ALogP 5.56, HBA 4, HBD 2, PSA 64.68, QED 0.34
Compound (SMILES): COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)Cc2ccc([N+](=O)[O-])cc2)CC1
InChIKey: CWPRAFYRGKYFIO-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1B adrenergic receptor.
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 439.51, ALogP 2.85, HBA 6, HBD 1, PSA 101.78, QED 0.28
Compound (SMILES): Nc1ccccc1-c1ccccc1
InChIKey: TWBPWBPGNQWFSJ-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 169.23, ALogP 2.94, HBA 1, HBD 1, PSA 26.02, QED 0.65
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(C#N)(c3ccccc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)CC(=O)N1
InChIKey: ZJHCRGOBWWAXOV-JOCHJYFZSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro antagonism at Alpha-1B adrenergic receptor
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 517.58, ALogP 3.78, HBA 5, HBD 2, PSA 109.02, QED 0.54
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(C#N)(c3ccccn3)CC2)[C@@H](c2ccc(F)c(F)c2)CC(=O)N1C
InChIKey: GVKWLDRHBDGOOP-OAQYLSRUSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro antagonism at Alpha-1B adrenergic receptor
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 507.59, ALogP 3.64, HBA 5, HBD 1, PSA 89.33, QED 0.58
Compound (SMILES): COc1cc(/C=C/c2ccc(OC)c(OC)c2)cc(OC)c1
InChIKey: PTVAOGIYBMTHSN-AATRIKPKSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of wildtype ABCG2 (unknown origin) transfected in HEK293 cells measured after 30 mins by flow cytometric anlaysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 300.35, ALogP 3.89, HBA 4, HBD 0, PSA 36.92, QED 0.76
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1
InChIKey: GDHNBPHYVRHYCC-SNAWJCMRSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced increase of intracellular calcium level
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.33, ALogP 3.88, HBA 3, HBD 0, PSA 27.69, QED 0.77
Compound (SMILES): CCN(CC)CC(=O)Nc1c(C(=O)c2ccccc2F)c(C)nn1C
InChIKey: LJVLWBNWPQLYFD-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10608
Assay: Binding affinity against the beta-2 adrenergic receptor using [3H]- DHA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.41, ALogP 2.38, HBA 5, HBD 1, PSA 67.23, QED 0.78
Compound (SMILES): CCCCCNC(=O)Nc1c(OCCCn2cnc3ccccc32)cccc1N(C)C
InChIKey: AFXKWXLBLYFGRF-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from rabbit intestine microsomes.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 423.56, ALogP 4.88, HBA 5, HBD 2, PSA 71.42, QED 0.43
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(C#N)(c3ccc(F)cc3F)CC2)[C@@H](c2ccc(F)c(F)c2)CC(=O)N1
InChIKey: RLMGUPUESXPDFJ-HXUWFJFHSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro antagonism at Alpha-1B adrenergic receptor
Measurement: Ki = 805 nM (pChEMBL 6.090000152587891)
Descriptors: MW 528.55, ALogP 4.18, HBA 4, HBD 2, PSA 85.23, QED 0.42
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(C#N)(c3ccc(F)cc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)CC(=O)N1C
InChIKey: LEVRYVCMBBJQLU-HSZRJFAPSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro antagonism at Alpha-1B adrenergic receptor
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 549.6, ALogP 4.26, HBA 5, HBD 1, PSA 100.23, QED 0.52
Compound (SMILES): O=C(C[C@H]1S[C@H](c2ccc(Cl)cc2Cl)N(CC(=O)NCCCN2CCOCC2)C1=O)NCc1ccc(Cl)cc1Cl
InChIKey: SEGXPPOUIOTVMU-YIXXDRMTSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibition of [125I]MDC binding to recombinant human C-C chemokine receptor type 4 (CCR4) expressed in murine pre-B cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 648.44, ALogP 4.79, HBA 6, HBD 2, PSA 90.98, QED 0.34
Compound (SMILES): OC(CN(Cc1cccc(-c2ccco2)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
InChIKey: IUHOHDJSCNYKAW-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: In vitro human CETP inhibitory activity assessed by measuring the rate of [3H]cholesteryl ester ([3H]CE) from HDL donor particles to LDL acceptor particles using human serum by serum transfer assay
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 453.46, ALogP 6.67, HBA 4, HBD 1, PSA 45.84, QED 0.32
Compound (SMILES): Cc1cccnc1-c1cccc(CN(CC(O)C(F)(F)F)c2cccc(Oc3ccccc3)c2)c1
InChIKey: FVIPCGHOGIOBRD-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 478.51, ALogP 6.78, HBA 4, HBD 1, PSA 45.59, QED 0.3
Compound (SMILES): CNC(=O)[C@@H]1CN(C)CC[C@H]1c1ccc(Cl)cc1
InChIKey: ABJWYMYTLWBPQC-QWHCGFSZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high affinity DA uptake into rat synaptosomes using [3H]DA
Measurement: Ki > 70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 266.77, ALogP 2.12, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): COC(=O)[C@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: GDFVYUDIAQQDTA-OLZOCXBDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high affinity DA uptake into rat synaptosomes using [3H]DA
Measurement: Ki = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 267.76, ALogP 2.55, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): COC(=O)[C@@H]1CN(C)CC[C@H]1c1ccc(Cl)cc1
InChIKey: GDFVYUDIAQQDTA-QWHCGFSZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]5-HT from serotonin transporter of rat brain
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 267.76, ALogP 2.55, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): O=C(N[C@H]1CCN(C(=O)c2cc(Cl)cc(Cl)c2)[C@H](Cc2ccccc2)C1)c1ccnc2ccccc12
InChIKey: IDKSGROGHXKFIS-BJKOFHAPSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Bos taurus
UniProt: P05363
Assay: Compound was tested for inhibition of [125I]NKA radioligand binding to NK2 receptor from bovine bladder
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 518.44, ALogP 6.19, HBA 3, HBD 1, PSA 62.3, QED 0.34
Compound (SMILES): Oc1ccc2c3c([nH]c2c1)CN(CCCCc1ccccc1)CC3
InChIKey: YCIBMWQGZACCDD-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Inhibition of NMDA receptor NR2B subunit (unknown origin)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 320.44, ALogP 4.25, HBA 2, HBD 2, PSA 39.26, QED 0.69
Compound (SMILES): CSc1cc2c(cc1C#N)N(C(=O)Nc1cccnc1)CC2
InChIKey: KGWCWPOWFLBXDQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]mesulergine as radioligand
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 310.38, ALogP 3.27, HBA 4, HBD 1, PSA 69.02, QED 0.86
Compound (SMILES): CC(=O)c1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cccnc1)CC2
InChIKey: ZMQRHULNLRDMDR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]mesulergine as radioligand
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 349.31, ALogP 3.9, HBA 3, HBD 1, PSA 62.3, QED 0.84
Compound (SMILES): Cc1c(CO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: WCKUEFSDCROCDY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.42, ALogP 3.49, HBA 4, HBD 1, PSA 59.3, QED 0.78
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(C#N)(c3ccc(F)cc3)CC2)[C@@H](c2ccc(F)c(F)c2)CC(=O)N1
InChIKey: WLHRCQLHMHKOKG-JOCHJYFZSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro antagonism at Alpha-1B adrenergic receptor
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 510.56, ALogP 4.05, HBA 4, HBD 2, PSA 85.23, QED 0.55
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)CC
InChIKey: XKWCTHKJQNUFOQ-HRPSIEBRSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Compound was evaluated for its inhibitory activity against Y2 receptor of rabbit kidney membrane
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 4271.75
Compound (SMILES): Oc1ccc2[nH]c3c(c2c1)CCN(CCCCc1ccccc1)C3
InChIKey: MPZLFTZGBNRYRC-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Inhibition of NMDA receptor NR2B subunit (unknown origin)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 320.44, ALogP 4.25, HBA 2, HBD 2, PSA 39.26, QED 0.69
Compound (SMILES): Cc1cc(C)cc(C(=O)N2CC[C@H](NCc3ccnc4ccccc34)C[C@H]2Cc2ccccc2)c1
InChIKey: WQZUOBIIPDZRJP-WUFINQPMSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Bos taurus
UniProt: P05363
Assay: Compound was tested for inhibition of [125I]NKA radioligand binding to NK2 receptor from bovine bladder
Measurement: IC50 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 463.63, ALogP 5.86, HBA 3, HBD 1, PSA 45.23, QED 0.39
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(C)c(C)oc34)c2Cl)cc1
InChIKey: VJQRWWHNFOVXAB-XNTDXEJSSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition specific binding of [3H]BK (1.0 nM) to human Bradykinin receptor B2 which was expressed in CHO (Chinese hamster ovary) cells by 50%.
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 594.5, ALogP 6.09, HBA 5, HBD 2, PSA 100.88, QED 0.23
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c3nc(C)n4C)c2Cl)cc1
InChIKey: IDDWGKWJXGDIOC-XNTDXEJSSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Concentration required to inhibit specific binding of [3H]BK (1.2 nM) to A-431 cells (human epidermoid carcinoma) which express Bradykinin receptor B2 by 50%.
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 594.5, ALogP 4.92, HBA 6, HBD 2, PSA 105.56, QED 0.27
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4oc(C)nc34)c2Cl)cc1
InChIKey: YGCJXJRNIIUTAT-NTEUORMPSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Concentration required to inhibit specific binding of [3H]BK (1.2 nM) to A-431 cells (human epidermoid carcinoma) which express Bradykinin receptor B2 by 50%.
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 581.46, ALogP 5.17, HBA 6, HBD 2, PSA 113.77, QED 0.26
Compound (SMILES): Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIKey: UVSMNLNDYGZFPF-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Displacement of cy5-conjugated 2-((1E,3E,5Z)-5-(1-(6-((4-(2-((2-(2,6-Dioxopiperidin-3-yl)-1-oxoisoindolin-4-yl)oxy)acetamido)butyl)amino)-6-oxohexyl)-3,3-dimethylindolin-2-ylidene)penta-1,3-dien-1-yl)-1,3,3-trimethyl-3H-indol-1-ium from DDB1-fused human full length 6xHis-tagged CRBN expressed in Sf9 insect cells after 10 mins by TR-FRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 273.25, ALogP -0.33, HBA 5, HBD 2, PSA 109.57, QED 0.54
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(c3ccc(F)cc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)CC(=O)N1
InChIKey: RQTZTSPFFYDZKA-HSZRJFAPSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro antagonism at Alpha-1B adrenergic receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 510.56, ALogP 4.24, HBA 4, HBD 2, PSA 85.23, QED 0.55
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@@H](c2ccc(F)c(F)c2)CC(=O)N1
InChIKey: FKKPXTRMLVLGJG-JOCHJYFZSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro antagonism at Alpha-1B adrenergic receptor
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 485.55, ALogP 4.37, HBA 3, HBD 2, PSA 61.44, QED 0.57
Compound (SMILES): CSc1cc2c(cc1OC(F)(F)F)N(C(=O)Nc1cccnc1)CC2
InChIKey: MBABYWDRXXOUOV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]mesulergine as radioligand
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 369.37, ALogP 4.3, HBA 4, HBD 1, PSA 54.46, QED 0.82
Compound (SMILES): Cc1c(Cl)cccc1CNC(=O)C[C@H]1S[C@H](c2ccc(Cl)cc2Cl)N(CC(=O)NCCCN2CCCCC2)C1=O
InChIKey: QWPTWEITGXRTNL-VAVYLYDRSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibition of MDC-stimulated chemotaxis in transfected murine cell line expressing human chemokine receptor 4
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 626.05, ALogP 5.6, HBA 5, HBD 2, PSA 81.75, QED 0.32
Compound (SMILES): C[C@@H](NC(=O)C[C@H]1S[C@H](c2ccc(Cl)cc2Cl)N(CC(=O)NCCCN2CCCCC2)C1=O)c1cccc2ccccc12
InChIKey: COUJFDKQCHWQLT-PCLMVKJGSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibition of MDC-stimulated chemotaxis in transfected murine cell line expressing human chemokine receptor 4
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 641.66, ALogP 6.35, HBA 5, HBD 2, PSA 81.75, QED 0.24
Compound (SMILES): COc1ccc(N2Cc3ccccc3C2=O)cc1
InChIKey: XZCRJQBSQFTGQO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 239.27, ALogP 2.86, HBA 2, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): Cc1ccc(N2Cc3ccccc3C2=O)cc1
InChIKey: WLFCMWZKAJJZMR-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 223.28, ALogP 3.16, HBA 1, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): CN(C(=O)Cc1cccc2[nH]ccc12)[C@@H]1CCCC[C@H]1N1CCCC1
InChIKey: PSEWXIMFSFNCSM-WOJBJXKFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards opioid receptor mu was determined
Measurement: Ki = 833 nM (pChEMBL 6.079999923706055)
Descriptors: MW 339.48, ALogP 3.58, HBA 2, HBD 1, PSA 39.34, QED 0.92
Compound (SMILES): Cc1c(C=O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: ZGCJSQLGNBMGHW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.41, ALogP 3.81, HBA 4, HBD 0, PSA 56.14, QED 0.67
Compound (SMILES): Cc1cccc(N(C)c2cc(Cl)nc(SCC(=O)O)n2)c1C
InChIKey: QPKAYXPTNWRYPX-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Activation of human Gal4-fused RXRbeta LBD transfected in HEK293T after 14 to 16 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 337.83, ALogP 3.69, HBA 5, HBD 1, PSA 66.32, QED 0.51
Compound (SMILES): COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(C)N=C(C)/C(=C(/O)OC)C2c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: DZEZXWSJRQPUTM-KDJFERLWSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity was determined for the alpha-1A adrenergic receptor
Measurement: Ki = 3.58 nM (pChEMBL 8.449999809265137)
Descriptors: MW 590.68, ALogP 4.56, HBA 9, HBD 2, PSA 143.6, QED 0.13
Compound (SMILES): Cc1cccc(Oc2cc(Cl)nc(SCC(=O)O)n2)c1C
InChIKey: LCHHVOWFKUIKMX-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Activation of human Gal4-fused RXRbeta LBD transfected in HEK293T after 14 to 16 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 324.79, ALogP 3.72, HBA 5, HBD 1, PSA 72.31, QED 0.51
Compound (SMILES): Cc1ccccc1C1(C#N)CCN(CCCNC(=O)C(c2ccc(F)cc2)C(C)C)CC1
InChIKey: UNUWGGCGYVIFOC-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1B adrenergic receptor.
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 435.59, ALogP 4.94, HBA 3, HBD 1, PSA 56.13, QED 0.6
Compound (SMILES): C[C@@H](NC(=O)C[C@H]1S[C@H](c2ccc(Cl)cc2Cl)N(CC(=O)NCCCN2CCOCC2)C1=O)c1ccccc1
InChIKey: ZXXLWKKFCLKYQY-WJPVBLRZSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibition of [125I]MDC binding to recombinant human C-C chemokine receptor type 4 (CCR4) expressed in murine pre-B cells
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 593.58, ALogP 4.04, HBA 6, HBD 2, PSA 90.98, QED 0.38
Compound (SMILES): Cc1ccccc1C1(C#N)CCN(CCCNC(=O)C(c2ccc(F)c(F)c2)C(C)C)CC1
InChIKey: HTUPLSKAYCKZRG-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1B adrenergic receptor.
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 453.58, ALogP 5.08, HBA 3, HBD 1, PSA 56.13, QED 0.57
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@H](C(=O)NCCCCCNC(=O)[C@@H]2CN(C)CC[C@H]2c2ccc(Cl)cc2)C1
InChIKey: QVHOLGDTQLACOM-QUAHOIDUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake at Dopamine transporter into rat nerve endings (synaptosomes)
Measurement: Ki = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 573.61, ALogP 5.17, HBA 4, HBD 2, PSA 64.68, QED 0.39
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)NCCCCNC(=O)[C@H]2CN(C)CC[C@@H]2c2ccc(Cl)cc2)C1
InChIKey: QJTIBSMGWLVSTE-VIJSPRBVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high affinity DA uptake into rat synaptosomes using [3H]DA
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 559.58, ALogP 4.78, HBA 4, HBD 2, PSA 64.68, QED 0.43
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4nc(C)cnc34)c2Cl)cc1
InChIKey: VSQGHQJEJGIEDQ-NTEUORMPSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Concentration required to inhibit specific binding of [3H]BK (1.2 nM) to A-431 cells (human epidermoid carcinoma) which express Bradykinin receptor B2 by 50%.
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 592.48, ALogP 4.98, HBA 6, HBD 2, PSA 113.52, QED 0.27
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4cnc(C)nc34)c2Cl)cc1
InChIKey: FRQLTBAERTVIAL-NTEUORMPSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Concentration required to inhibit specific binding of [3H]BK (1.2 nM) to A-431 cells (human epidermoid carcinoma) which express Bradykinin receptor B2 by 50%.
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 592.48, ALogP 4.98, HBA 6, HBD 2, PSA 113.52, QED 0.27
Compound (SMILES): CC1CCCN(C2(c3ccccc3)CCCCC2)C1
InChIKey: IEOJHRAIYGJUBG-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Binding affinity against phencyclidine receptor was determined by the displacement of [3H]TCP of whole rat brain minus cerebellum.
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 257.42, ALogP 4.58, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): Cc1ccc(C(C(=O)NCCCN2CCC(C#N)(c3ccccc3C(F)(F)F)CC2)c2ccc(C)cc2)cc1
InChIKey: ORUJCINTLKUHJM-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1B adrenergic receptor.
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 533.64, ALogP 6.52, HBA 3, HBD 1, PSA 56.13, QED 0.34
Compound (SMILES): CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccc(F)cc1)n1cccc(NC(=O)c2cc(C)on2)c1=O
InChIKey: DPSADWBPDLMTOY-BCDMVZSVSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: antirhinoviral activity against HRV Protease 3CP (serotype 1A)
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 593.61, ALogP 2.45, HBA 9, HBD 3, PSA 161.63, QED 0.21
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)c(C)cn2Nc1ccncc1F
InChIKey: GUHMRCCRDRBMHO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of human serum Butyrylcholinesterase using butyrylthiocholine as substrate; 0.15-0.22
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 314.32, ALogP 3.08, HBA 5, HBD 2, PSA 68.18, QED 0.78
Compound (SMILES): CCCN(c1ccncc1F)n1cc(C)c2cc(OC(=O)NCc3ccccc3)ccc21
InChIKey: NSXZYACTNFGWSM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of human serum Butyrylcholinesterase using butyrylthiocholine as substrate; 0.01-0.069
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 432.5, ALogP 5.45, HBA 5, HBD 1, PSA 59.39, QED 0.42
Compound (SMILES): OC(CN(Cc1cccc(-c2ccccn2)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
InChIKey: FHKWSMWOPWMKAH-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 464.49, ALogP 6.47, HBA 4, HBD 1, PSA 45.59, QED 0.32
Compound (SMILES): OC(CN(Cc1ccc(F)c(-c2ccco2)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
InChIKey: MXKLZWSZBAYRSH-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: In vitro human CETP inhibitory activity assessed by measuring the rate of [3H]cholesteryl ester ([3H]CE) from HDL donor particles to LDL acceptor particles using human serum by serum transfer assay
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 471.45, ALogP 6.81, HBA 4, HBD 1, PSA 45.84, QED 0.29
Compound (SMILES): Cc1ccccc1C1(C#N)CCN(CCCNC(=O)C(c2cccc(F)c2)C(C)C)CC1
InChIKey: IDZICZAULARHJJ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1B adrenergic receptor.
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 435.59, ALogP 4.94, HBA 3, HBD 1, PSA 56.13, QED 0.6
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: GMRQFYUYWCNGIN-NKMMMXOESA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Binding affinity to VDR receptor
Measurement: Kd = 0.065 nM (pChEMBL 10.1899995803833)
Descriptors: MW 416.65, ALogP 5.7, HBA 3, HBD 3, PSA 60.69, QED 0.52
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(C#N)(c3ccc(F)cc3)CC2)[C@@H](c2ccc(F)c(F)c2)CC(=O)N1C
InChIKey: PEDXQUUSXXYPJU-HSZRJFAPSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro antagonism at Alpha-1B adrenergic receptor
Measurement: Ki = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 524.59, ALogP 4.39, HBA 4, HBD 1, PSA 76.44, QED 0.55
Compound (SMILES): Cc1ccc(C(C(=O)NCCCN2CCC(c3ccccn3)CC2)c2ccc(C)cc2)cc1
InChIKey: DQQUWTIATKHALF-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1B adrenergic receptor.
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 441.62, ALogP 5.22, HBA 3, HBD 1, PSA 45.23, QED 0.49
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(c3ccc(F)cc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)CC(=O)N1C
InChIKey: DLMPCEBSXNLTAT-XMMPIXPASA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro antagonism at Alpha-1B adrenergic receptor
Measurement: Ki = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 524.59, ALogP 4.58, HBA 4, HBD 1, PSA 76.44, QED 0.54
Compound (SMILES): CC(C)C(C(=O)NCCCN1CCC(C#N)(c2ccccc2)CC1)c1ccccc1
InChIKey: XAMUVRYPQULOBI-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1B adrenergic receptor.
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 403.57, ALogP 4.49, HBA 3, HBD 1, PSA 56.13, QED 0.66
Compound (SMILES): Cc1c(COc2cccc(Cl)c2)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: IPCICTNTEIMIRU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 469.97, ALogP 6.23, HBA 4, HBD 0, PSA 48.3, QED 0.34
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)NCCCCCNC(=O)[C@H]2CN(C)CC[C@@H]2c2ccc(Cl)cc2)C1
InChIKey: QVHOLGDTQLACOM-GKQHHHCTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high affinity DA uptake into rat synaptosomes using [3H]DA
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 573.61, ALogP 5.17, HBA 4, HBD 2, PSA 64.68, QED 0.39
Compound (SMILES): c1ccc(CN2CCCC(c3c(-c4ccccc4)[nH]c4ccccc34)C2)cc1
InChIKey: RXGPCIHYSMKIRI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone binding to CHO cells stably expressing dopamine receptor D2
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 366.51, ALogP 6.21, HBA 1, HBD 1, PSA 19.03, QED 0.45
Compound (SMILES): CN1CCCC(c2c(-c3ccccc3)[nH]c3ccccc23)C1
InChIKey: JRFXDRYERZNJFJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone binding to CHO cells stably expressing dopamine receptor D2
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 290.41, ALogP 4.64, HBA 1, HBD 1, PSA 19.03, QED 0.73
Compound (SMILES): Cc1cc(C)c2nc(O)c(O)nc2c1
InChIKey: NLXZQFMPNGKKQX-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 190.2, ALogP 1.66, HBA 4, HBD 2, PSA 66.24, QED 0.66