lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-c2ccc(F)cc2)n1-c1ccc(S(C)(=O)=O)cc1
InChIKey: ZPBAXSZKIYTVQU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 2
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 14)
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 574.63, ALogP 3.25, HBA 8, HBD 3, PSA 158.82, QED 0.2
Compound (SMILES): O=C(O)CC/C=C\C[C@@H]1CO[C@H](CCCCCOc2cc(C(=O)O)ccc2OCCn2ccnc2)O[C@@H]1c1ccccc1O
InChIKey: WZHPQSFZCQITRW-ORBNUCGASA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibitory activity against human microsomal thromboxane synthase.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 608.69, ALogP 5.85, HBA 9, HBD 3, PSA 149.57, QED 0.12
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 2
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 433.5, ALogP 5.23, HBA 4, HBD 0, PSA 56.14, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)C(F)(F)[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](/C=C/[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WDPIRUOBORKRBD-SBGHTQQGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was evaluated for inhibitory activity against human kidney renin
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 848.05, ALogP 5.81, HBA 7, HBD 6, PSA 188.95, QED 0.07
Compound (SMILES): Cc1ccc(C(C(=O)NCCCN2CCC(c3ccccc3)CC2)c2ccc(C)cc2)cc1
InChIKey: DULYYRLDWDENEO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1A adrenergic receptor.
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 440.63, ALogP 5.82, HBA 2, HBD 1, PSA 32.34, QED 0.45
Compound (SMILES): N[C@H]1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2ccccc2)C1
InChIKey: CZEMMCCUTSUYFU-ZWKOTPCHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [3H]-SP radioligand binding to NK1 receptor from bovine retina
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 430.39, ALogP 4.9, HBA 2, HBD 1, PSA 46.33, QED 0.7
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-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro antagonism at Alpha-1A adrenergic receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 312.8, ALogP 3.38, HBA 4, HBD 2, PSA 39.66, QED 0.78
Compound (SMILES): O=C(c1ccc2ccccc2c1)N1CC[C@H](NCc2ccnc3ccccc23)C[C@H]1Cc1ccccc1
InChIKey: WGTWUAXSBCFCDA-XZWHSSHBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [3H]-SP radioligand binding to NK1 receptor from bovine retina
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 485.63, ALogP 6.39, HBA 3, HBD 1, PSA 45.23, QED 0.3
Compound (SMILES): O=C(c1cccc2ccccc12)N1CC[C@H](NCc2ccnc3ccccc23)C[C@H]1Cc1ccccc1
InChIKey: BENBCXADYMWEMA-WUFINQPMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [3H]-SP radioligand binding to NK1 receptor from bovine retina
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 485.63, ALogP 6.39, HBA 3, HBD 1, PSA 45.23, QED 0.3
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-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro antagonism at Alpha-1A adrenergic receptor
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 2
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 2
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
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 aorta homogenate.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
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 aorta homogenate.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 435.57, ALogP 5.01, HBA 5, HBD 2, PSA 71.42, QED 0.42
Compound (SMILES): CCc1cccc(C[C@H]([C@H](C)O)n2cnc3c(N)ncnc32)c1
InChIKey: OHCHJABKLRHRDP-SMDDNHRTSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Compound was evaluated for inhibition of calf intestinal mucosa adenosine deaminase (ADA)
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 311.39, ALogP 2.14, HBA 6, HBD 2, PSA 89.85, QED 0.75
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 aorta homogenate.
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 499.66, ALogP 6.55, HBA 5, HBD 2, PSA 71.42, QED 0.22
Compound (SMILES): O=C(C[C@H]1S[C@H](c2ccc(Cl)cc2Cl)N(CC(=O)NCCCN2CCOCC2)C1=O)NCc1cccc(C(F)(F)F)c1
InChIKey: OAFMEAWUYFZEGB-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 647.55, ALogP 4.5, HBA 6, HBD 2, PSA 90.98, QED 0.35
Compound (SMILES): CCCCCCC(CC(=O)NO)S(=O)(=O)c1ccc(OC)c(OC2CCCC2)c1
InChIKey: DLSHWTXXGZXIQU-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against recombinant matrix metalloprotease-1
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: Displacement of [3H]mazindol binding to dopamine transporter (DAT) in rat synaptosomes
Measurement: Ki = 402 nM (pChEMBL 6.400000095367432)
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-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1A adrenergic receptor.
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
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: 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 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-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro antagonism at Alpha-1A adrenergic receptor
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 517.58, ALogP 3.78, HBA 5, HBD 2, PSA 109.02, QED 0.54
Compound (SMILES): O=C(O)CC/C=C\C[C@@H]1CO[C@H](c2ccc(OCCn3ccnc3)c(C(=O)O)c2)O[C@@H]1c1ccccc1O
InChIKey: BRWFSSYVKUPIOY-NABMPJHXSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibitory activity against human microsomal thromboxane synthase.
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 522.55, ALogP 4.58, HBA 8, HBD 3, PSA 140.34, QED 0.29
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: WIUOOARHSKVYCC-NKUVHBIJSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EQD2
Assay: Binding affinity towards NPFF receptor was measured by the displacement of [125I]-YLFQPQRF-NH2
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 1082.27
Compound (SMILES): O=C(C[C@H]1S[C@H](C2CCCCC2)N(CC(=O)NCCCN2CCOCC2)C1=O)NCc1cccc2ccccc12
InChIKey: CBKJCWSSGNVWCU-DLFZDVPBSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 566.77, ALogP 3.54, HBA 6, HBD 2, PSA 90.98, QED 0.4
Compound (SMILES): NCC(=O)N[C@H]1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2ccccc2)C1
InChIKey: AHAWVKZRZJNCMC-RBUKOAKNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [3H]-SP radioligand binding to NK1 receptor from bovine retina
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 487.44, ALogP 4.02, HBA 3, HBD 2, PSA 75.43, QED 0.63
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-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro antagonism at Alpha-1A adrenergic receptor
Measurement: Ki = 257 nM (pChEMBL 6.590000152587891)
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: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human quinone reductase 2 expressed in Escherichia coli BL21(DE3) using N-methyldihydronicotinamide as co-substrate
Measurement: IC50 = 37100 nM (pChEMBL 4.429999828338623)
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: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human quinone reductase 2 expressed in Escherichia coli BL21(DE3) using N-methyldihydronicotinamide as co-substrate
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 270.33, ALogP 3.88, HBA 3, HBD 0, PSA 27.69, QED 0.77
Compound (SMILES): C[C@H](O)[C@@H](CCCCc1ccccc1)n1cnc2c(N)ncnc21
InChIKey: HWARBJPXURXCIU-DZGCQCFKSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Compound was evaluated for inhibition of calf intestinal mucosa adenosine deaminase (ADA)
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 325.42, ALogP 2.74, HBA 6, HBD 2, PSA 89.85, QED 0.65
Compound (SMILES): CCN(CC)CC(=O)Nc1c(C(=O)c2ccccc2F)c(C)nn1C
InChIKey: LJVLWBNWPQLYFD-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Binding affinity against the beta-1 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 aorta homogenate.
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
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-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro antagonism at Alpha-1A adrenergic receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 528.55, ALogP 4.18, HBA 4, HBD 2, PSA 85.23, QED 0.42
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCN(CCCCc1ccccc1)C3
InChIKey: MFXSVCSYLUFTCW-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity against rat 1A/2B subtype of N-methyl-D-aspartate (NMDA) receptor in xenopus oocytes.
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 334.46, ALogP 4.56, HBA 2, HBD 1, PSA 28.26, QED 0.67
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-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro antagonism at Alpha-1A adrenergic receptor
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 549.6, ALogP 4.26, HBA 5, HBD 1, PSA 100.23, QED 0.52
Compound (SMILES): NC(=O)CN[C@H]1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2ccccc2)C1
InChIKey: LIDNJZKMWRAZAQ-RBUKOAKNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [3H]-SP radioligand binding to NK1 receptor from bovine retina
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 487.44, ALogP 4.02, HBA 3, HBD 2, PSA 75.43, QED 0.6
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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 648.44, ALogP 4.79, HBA 6, HBD 2, PSA 90.98, QED 0.34
Compound (SMILES): O=C(C[C@H]1S[C@H](c2ccc(Cl)cc2Cl)N(CC(=O)NCCCN2CCCCC2)C1=O)NCc1cccc2ccccc12
InChIKey: LEEHPZGJUHNWAY-AKGWNBJDSA-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 627.64, ALogP 5.79, HBA 5, HBD 2, PSA 81.75, QED 0.26
Compound (SMILES): COc1cc(CC(=O)N[C@H]2CCN(C(=O)c3cc(C)cc(C)c3)[C@H](Cc3ccccc3)C2)cc(OC)c1
InChIKey: SSGVUCUCQKFTFZ-RRPNLBNLSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [3H]-SP radioligand binding to NK1 receptor from bovine retina
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 500.64, ALogP 4.9, HBA 4, HBD 1, PSA 67.87, QED 0.48
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: Inhibition of recombinant human CETP mediated transfer of [3H]cholesteryl ester from HDL to LDL
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
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), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant human CETP mediated transfer of [3H]cholesteryl ester from HDL to LDL
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): Cc1cc(C)cc(C(=O)N2CC[C@H](NCc3ccccc3)C[C@H]2Cc2ccccc2)c1
InChIKey: PKPKUYSFERUYMH-RRPNLBNLSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [3H]-SP radioligand binding to NK1 receptor from bovine retina
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 412.58, ALogP 5.31, HBA 2, HBD 1, PSA 32.34, QED 0.6
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: Displacement of [3H]mazindol binding to dopamine transporter (DAT) in rat synaptosomes
Measurement: Ki > 39000 nM (pChEMBL 4.408999919891357)
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: Displacement of [3H]mazindol binding to dopamine transporter (DAT) in rat synaptosomes
Measurement: Ki = 248 nM (pChEMBL 6.610000133514404)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35248 from dopamine transporter (DAT) of rat striatal membrane
Measurement: Ki = 2005 nM (pChEMBL 5.699999809265137)
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-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [3H]-SP radioligand binding to NK1 receptor from bovine retina
Measurement: IC50 = 10 nM (pChEMBL 8)
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 NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity against rat 1A/2B subtype of N-methyl-D-aspartate (NMDA) receptor in xenopus oocytes.
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): O=C(O)CC/C=C\C[C@@H]1CO[C@H](c2cccc(OCCCCCCOc3ccc(/C(=C\CCCCC(=O)O)c4cccnc4)cc3)c2)O[C@@H]1c1ccccc1O
InChIKey: XWOFCNIWGUYANX-XFJMSKARSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibitory activity against human microsomal thromboxane synthase.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 763.93, ALogP 10.1, HBA 8, HBD 3, PSA 144.64, QED 0.05
Compound (SMILES): CN(C)CCCN1C(=O)[C@@H](CC(=O)NCc2cccc3ccccc23)S[C@@H]1c1ccc(Cl)cc1Cl
InChIKey: DQBBVQXMZLHEOK-SHQCIBLASA-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 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 530.52, ALogP 5.75, HBA 4, HBD 1, PSA 52.65, QED 0.38
Compound (SMILES): CN(C)CCN1C(=O)[C@@H](CC(=O)NCc2cccc3ccccc23)S[C@@H]1c1ccc(Cl)cc1Cl
InChIKey: KVAFEJLKEOBMSQ-ZEQKJWHPSA-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 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 516.49, ALogP 5.36, HBA 4, HBD 1, PSA 52.65, QED 0.44
Compound (SMILES): O=C(C[C@H]1S[C@H](CCc2ccccc2)N(CC(=O)NCCCN2CCOCC2)C1=O)NCc1cccc2ccccc12
InChIKey: MYPQBQACTFIKAP-QLWXXVCSSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 588.77, ALogP 3.59, HBA 6, HBD 2, PSA 90.98, QED 0.3
Compound (SMILES): CN(C)CCCOC(=O)N[C@H]1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2ccccc2)C1
InChIKey: KBVPOFHEUMGKGC-XZOQPEGZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [3H]-SP radioligand binding to NK1 receptor from bovine retina
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 559.55, ALogP 5.62, HBA 4, HBD 1, PSA 61.88, QED 0.34
Compound (SMILES): O=C(C[C@H]1S[C@H](c2ccc(Cl)cc2Cl)N(CC(=O)NCCCN2CCCC2)C1=O)NCc1cccc2ccccc12
InChIKey: TXTYPIWMDZWIMD-DLFZDVPBSA-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 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 613.61, ALogP 5.4, HBA 5, HBD 2, PSA 81.75, QED 0.28
Compound (SMILES): CSc1cc2c(cc1C#N)N(C(=O)Nc1cccnc1)CC2
InChIKey: KGWCWPOWFLBXDQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]ketanserin as radioligand
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]ketanserin as radioligand
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 349.31, ALogP 3.9, HBA 3, HBD 1, PSA 62.3, QED 0.84
Compound (SMILES): CN(C)CCCNC(=O)CN1C(=O)[C@@H](CC(=O)NCc2cccc3ccccc23)S[C@@H]1c1ccc(Cl)cc1Cl
InChIKey: LTKUAKDJYFXNOO-VAVYLYDRSA-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 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 587.57, ALogP 4.86, HBA 5, HBD 2, PSA 81.75, QED 0.31
Compound (SMILES): CC(C)C[C@H](CC(=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C=O)CC(C)C
InChIKey: GTCCNXXJOASASL-RPWUZVMVSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity of compound against recombinant human Calpain 1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 421.58, ALogP 5.17, HBA 3, HBD 1, PSA 63.24, QED 0.48
Compound (SMILES): Cc1ccc(CNC(=O)C[C@H]2S[C@H](c3ccc(Cl)cc3Cl)N(CC(=O)NCCCN3CCOCC3)C2=O)n1C
InChIKey: WASZDGBFJBCKJN-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 596.58, ALogP 3.13, HBA 7, HBD 2, PSA 95.91, QED 0.39
Compound (SMILES): O=C(C[C@H]1S[C@H](c2ccc(Cl)cc2Cl)N(CCNS(=O)(=O)CCCN2CCOCC2)C1=O)NCc1cccc2ccccc12
InChIKey: GVDLCXQBFCFNDJ-GRKNLSHJSA-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 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 679.69, ALogP 4.44, HBA 7, HBD 2, PSA 108.05, QED 0.28
Compound (SMILES): Cc1c(CO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: WCKUEFSDCROCDY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 2
Measurement: IC50 = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 359.42, ALogP 3.49, HBA 4, HBD 1, PSA 59.3, QED 0.78
Compound (SMILES): O=C(C[C@H]1S[C@H](c2ccc(Cl)cc2Cl)N(CC(=O)NCCCN2CCOCC2)C1=O)NCc1cccc(F)c1
InChIKey: MSFZNABMDSAKRH-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 597.54, ALogP 3.62, HBA 6, HBD 2, PSA 90.98, QED 0.39
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-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro antagonism at Alpha-1A adrenergic receptor
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]-NPY from Y1 receptor in human MCF7 cells in presence of 1 uM BBN
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 4271.75
Compound (SMILES): O=C(C[C@H]1S[C@H](c2ccc(Cl)cc2Cl)N(CC(=O)NCCCN2CCOCC2)C1=O)NCc1cc(Cl)ccc1Cl
InChIKey: JQPXBYFMPXPENB-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 648.44, ALogP 4.79, HBA 6, HBD 2, PSA 90.98, QED 0.34
Compound (SMILES): O=C(c1cc(Br)cc(Br)c1)N1CC[C@H](NCc2ccnc3ccccc23)C[C@H]1Cc1ccccc1
InChIKey: RDQXAZMERWVFCE-IZZNHLLZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [3H]-SP radioligand binding to NK1 receptor from bovine retina
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 593.36, ALogP 6.77, HBA 3, HBD 1, PSA 45.23, QED 0.27
Compound (SMILES): O=C(c1cc(Cl)cc(Cl)c1)N1CC[C@H](NCc2ccnc3ccccc23)C[C@H]1Cc1ccccc1
InChIKey: SVHRYTCAXFKCFS-IZZNHLLZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [3H]-SP radioligand binding to NK1 receptor from bovine retina
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 504.46, ALogP 6.55, HBA 3, HBD 1, PSA 45.23, QED 0.32
Compound (SMILES): Oc1ccc2[nH]c3c(c2c1)CCN(CCCCc1ccccc1)C3
InChIKey: MPZLFTZGBNRYRC-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity against rat 1A/2B subtype of N-methyl-D-aspartate (NMDA) receptor in xenopus oocytes.
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(NS(=O)(=O)c2ccccc2)cc(OCCCN=C(N)N)c1
InChIKey: KSDDZSJNEMTHNS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 362.46, ALogP 1.84, HBA 4, HBD 3, PSA 119.8, QED 0.38
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccccc2)cc(OCCCCCN=C(N)N)c1
InChIKey: SXOVVJDFYRIWKQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 390.51, ALogP 2.62, HBA 4, HBD 3, PSA 119.8, QED 0.33
Compound (SMILES): Cc1cc(C)cc(C(=O)N2CC[C@H](NCc3ccnc4ccccc34)C[C@H]2Cc2ccccc2)c1
InChIKey: WQZUOBIIPDZRJP-WUFINQPMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [3H]-SP radioligand binding to NK1 receptor from bovine retina
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 463.63, ALogP 5.86, HBA 3, HBD 1, PSA 45.23, QED 0.39
Compound (SMILES): O=C(c1cc(Cl)cc(Cl)c1)N1CC[C@H](N(Cc2ccnc3ccccc23)C(=O)C(F)(F)F)C[C@H]1Cc1ccccc1
InChIKey: TVPMJLYGHVNXLV-IZZNHLLZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [3H]-SP radioligand binding to NK1 receptor from bovine retina
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 600.47, ALogP 7.35, HBA 3, HBD 0, PSA 53.51, QED 0.23
Compound (SMILES): CN(Cc1ccnc2ccccc12)[C@H]1CCN(C(=O)c2cc(Cl)cc(Cl)c2)[C@H](Cc2ccccc2)C1
InChIKey: WYCFYGAPQXYEFE-RRPNLBNLSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [3H]-SP radioligand binding to NK1 receptor from bovine retina
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 518.49, ALogP 6.89, HBA 3, HBD 0, PSA 36.44, QED 0.28
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), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [ 3H]BK (0.06 nM) to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
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), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [ 3H]BK (0.06 nM) to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
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), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [ 3H]BK (0.06 nM) to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
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: Cereblon/Ikaros (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13422
Assay: Induction of cereblon-mediated ikaros degradation in human DF15 cells expressing ePL-tagged ikaros after 4 hrs by luminometric analysis
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
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-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro antagonism at Alpha-1A adrenergic receptor
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 510.56, ALogP 4.24, HBA 4, HBD 2, PSA 85.23, QED 0.55
Compound (SMILES): O=C(C[C@H]1S[C@H](c2ccc(Cl)cc2Cl)N(CC(=O)NCCCN2CCOCC2)C1=O)NCc1cc(Cl)cc(Cl)c1
InChIKey: QOMOQSNQBVYXAO-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 648.44, ALogP 4.79, HBA 6, HBD 2, PSA 90.98, QED 0.34
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-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro antagonism at Alpha-1A adrenergic receptor
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 485.55, ALogP 4.37, HBA 3, HBD 2, PSA 61.44, QED 0.57
Compound (SMILES): CC(C)NC(=O)N[C@H]1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2ccccc2)C1
InChIKey: NETAHTLVEZSOCN-LEWJYISDSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [3H]-SP radioligand binding to NK1 receptor from bovine retina
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 515.5, ALogP 5.65, HBA 2, HBD 2, PSA 61.44, QED 0.51
Compound (SMILES): CC(C)C[C@H](CC(=O)C1c2ccccc2Oc2ccccc21)C(=O)N[C@H](C=O)CC(C)C
InChIKey: PVMWSZVJMMCSTO-UXHICEINSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity of compound against recombinant human Calpain 1
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 435.56, ALogP 5.28, HBA 4, HBD 1, PSA 72.47, QED 0.52
Compound (SMILES): CSc1cc2c(cc1OC(F)(F)F)N(C(=O)Nc1cccnc1)CC2
InChIKey: MBABYWDRXXOUOV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]ketanserin as radioligand
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 369.37, ALogP 4.3, HBA 4, HBD 1, PSA 54.46, QED 0.82
Compound (SMILES): CC(C)(N)Cc1ccc(NCC(O)CON=C(C2CC2)C2CC2)cc1
InChIKey: IZTIDAFZDKVBPR-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Inhibition of beta-2 adrenergic receptor isolated from rat lung homogenates
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.49, ALogP 2.93, HBA 5, HBD 3, PSA 79.87, QED 0.45
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccccc2)cc(OCCCCCCN=C(N)N)c1
InChIKey: BYQIFUFIJFYNNL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 404.54, ALogP 3.01, HBA 4, HBD 3, PSA 119.8, QED 0.3
Compound (SMILES): CCCCCCCCCCC(C)(C)C(=O)Nc1c(O)cc(OC)cc1OC
InChIKey: JZJXJHMYQCSEEL-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase, in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 379.54, ALogP 5.9, HBA 4, HBD 2, PSA 67.79, QED 0.33
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 [125I]MDC binding to recombinant human C-C chemokine receptor type 4 (CCR4) expressed in murine pre-B cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
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 [125I]MDC binding to recombinant human C-C chemokine receptor type 4 (CCR4) expressed in murine pre-B cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 641.66, ALogP 6.35, HBA 5, HBD 2, PSA 81.75, QED 0.24
Compound (SMILES): CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)n1cccc(NC(=O)OCc2ccccc2)c1=O
InChIKey: XSXKKZUTUJFKOW-UEFKSYSKSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: antirhinoviral activity against HRV Protease 3CP (serotype 14)
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 600.67, ALogP 3.51, HBA 8, HBD 3, PSA 144.83, QED 0.2
Compound (SMILES): O=C(C[C@H]1S[C@H](c2ccc(Cl)cc2Cl)N(CC(=O)NCCCN2CCOCC2)C1=O)NCc1ccccc1Cl
InChIKey: STINNYHPXUKFAS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 613.99, ALogP 4.13, HBA 6, HBD 2, PSA 90.98, QED 0.37
Compound (SMILES): Cc1ccccc1CNC(=O)C[C@H]1S[C@H](c2ccc(Cl)cc2Cl)N(CC(=O)NCCCN2CCOCC2)C1=O
InChIKey: YEPSPRANSWBNQN-UFHPHHKVSA-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 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 593.58, ALogP 3.79, HBA 6, HBD 2, PSA 90.98, QED 0.39
Compound (SMILES): CN(C)CC(=O)NCCN1C(=O)[C@@H](CC(=O)NCc2cccc3ccccc23)S[C@@H]1c1ccc(Cl)cc1Cl
InChIKey: BKRWVQBKJVTPBW-UFHPHHKVSA-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 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 573.55, ALogP 4.47, HBA 5, HBD 2, PSA 81.75, QED 0.37
Compound (SMILES): O=C(C[C@H]1S[C@H](c2ccc(Cl)cc2Cl)N(CC(=O)NCCCN2CCOCC2)C1=O)NCc1cccs1
InChIKey: WRTCLZLVQWYNPV-PXDATVDWSA-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 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 585.58, ALogP 3.54, HBA 7, HBD 2, PSA 90.98, QED 0.39
Compound (SMILES): O=C(C[C@H]1S[C@H](c2ccc(Cl)cc2Cl)N(CC(=O)NCCCN2CCOCC2)C1=O)NCc1cccc(Cl)c1
InChIKey: BHYCCHRGZDUBFA-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 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 613.99, ALogP 4.13, HBA 6, HBD 2, PSA 90.98, QED 0.37
Compound (SMILES): COc1ccc(N2Cc3ccccc3C2=O)cc1
InChIKey: XZCRJQBSQFTGQO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
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: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards opioid receptor kappa was determined
Measurement: Ki = 816 nM (pChEMBL 6.090000152587891)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 2
Measurement: IC50 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 357.41, ALogP 3.81, HBA 4, HBD 0, PSA 56.14, QED 0.67
Compound (SMILES): O=C(C[C@H]1S[C@H](c2ccc(Cl)cc2Cl)N(CC(=O)N2CCC(N3CCCC3)CC2)C1=O)NCc1cccc2ccccc12
InChIKey: PCTJQILUENEGPF-CYTLCNBWSA-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 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 639.65, ALogP 5.88, HBA 5, HBD 1, PSA 72.96, QED 0.33
Compound (SMILES): Oc1ccc(NCC(O)CON=C(C2CC2)C2CC2)cc1
InChIKey: HRVKVTBHWKBKBC-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Inhibition of beta-2 adrenergic receptor isolated from rat lung homogenates
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 290.36, ALogP 2.36, HBA 5, HBD 3, PSA 74.08, QED 0.39
Compound (SMILES): Cc1cccc(N(C)c2cc(Cl)nc(SCC(=O)O)n2)c1C
InChIKey: QPKAYXPTNWRYPX-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Activation of human Gal4-fused RXRalpha LBD transfected in HEK293T after 14 to 16 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 337.83, ALogP 3.69, HBA 5, HBD 1, PSA 66.32, QED 0.51
Compound (SMILES): CCCCCCCCCCC(C)(C)C(=O)Nc1c(C)cc(Br)cc1C
InChIKey: YHZJFKDGIPDLFY-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase, in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 410.44, ALogP 7.56, HBA 1, HBD 1, PSA 29.1, QED 0.37
Compound (SMILES): O=C(c1cccc(Cl)c1)N1CC[C@H](NCc2ccnc3ccccc23)C[C@H]1Cc1ccccc1
InChIKey: MWWOEKASVSVWFT-IZZNHLLZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [3H]-SP radioligand binding to NK1 receptor from bovine retina
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 470.02, ALogP 5.89, HBA 3, HBD 1, PSA 45.23, QED 0.38
Compound (SMILES): Nc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2
InChIKey: LAGNQECGHYBSCQ-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Displacement of fluorescent tracer from NanoLuc-tagged CRBN (unknown origin) by NanoBRET assay
Measurement: IC50 = 658 nM (pChEMBL 6.179999828338623)
Descriptors: MW 259.26, ALogP 0.03, HBA 4, HBD 2, PSA 92.5, QED 0.55
Compound (SMILES): O=C(C[C@H]1S[C@H](c2ccc(Cl)cc2Cl)N(CCCCN2CCOCC2)C1=O)NCc1cccc2ccccc12
InChIKey: SFNGCGOHFNTDLB-POURPWNDSA-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 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 586.59, ALogP 5.91, HBA 5, HBD 1, PSA 61.88, QED 0.3
Compound (SMILES): O=C(C[C@H]1S[C@H](c2ccc(Cl)cc2Cl)N(CC(=O)N2CCNCC2)C1=O)NCc1cccc2ccccc12
InChIKey: NOORLGCNDIJJCO-UFHPHHKVSA-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 571.53, ALogP 4.23, HBA 5, HBD 2, PSA 81.75, QED 0.44
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccccc2)cc(OCCCCN)c1
InChIKey: JAYCTIMFJZKGNB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 334.44, ALogP 2.91, HBA 4, HBD 2, PSA 81.42, QED 0.73
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccccc2)cc(OCCCCCCN)c1
InChIKey: GXMOUKYEPXHLFY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 362.5, ALogP 3.69, HBA 4, HBD 2, PSA 81.42, QED 0.63
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(-n2c(CCC(=O)O)ccc2-c2ccc(F)cc2)cc1
InChIKey: LSRZQYMNLKGBCU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 2
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 416.47, ALogP 3.55, HBA 4, HBD 1, PSA 79.61, QED 0.64
Compound (SMILES): COc1ccc(CNC(=O)C[C@H]2S[C@H](c3ccc(Cl)cc3Cl)N(CC(=O)NCCCN3CCOCC3)C2=O)c(OC)c1OC
InChIKey: LYMLWDVLIXWNRH-AYWVHJORSA-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 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 669.63, ALogP 3.51, HBA 9, HBD 2, PSA 118.67, QED 0.29
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-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1D adrenergic receptor.
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 590.68, ALogP 4.56, HBA 9, HBD 2, PSA 143.6, QED 0.13
Compound (SMILES): O=C(O)CC/C=C\C[C@@H]1CO[C@H](COc2cc(C(=O)O)ccc2OCCn2ccnc2)O[C@@H]1c1ccccc1O
InChIKey: CHZKTNLUUNIFCP-CMOVNVCKSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibitory activity against human microsomal thromboxane synthase.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 552.58, ALogP 4.29, HBA 9, HBD 3, PSA 149.57, QED 0.25
Compound (SMILES): O=C(O)CC/C=C\C[C@@H]1CO[C@H](C(CCC/C=C(/c2ccccc2)c2cccnc2)C(=O)O)O[C@@H]1c1ccccc1O
InChIKey: OELNGLHTRBZYJC-REYWESBUSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibitory activity against human microsomal thromboxane synthase.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 571.67, ALogP 6.63, HBA 6, HBD 3, PSA 126.18, QED 0.15