lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)C(=O)OC1=C(c2ccccc2)Sc2c(Cl)cccc2-n2cccc21
InChIKey: VCZPXCAFIGMLIM-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from rat peripheral (mitochondrial) benzodiazepine receptor
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 396.9, ALogP 5.76, HBA 4, HBD 0, PSA 34.47, QED 0.55
Compound (SMILES): COc1ccc(OC)c(CN(C)c2ccc3nc(N)nc(N)c3c2)c1
InChIKey: YBJANOUTWRTBDK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against Dihydrofolate reductase from rat liver (rlDHFR)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 339.4, ALogP 2.45, HBA 7, HBD 2, PSA 99.52, QED 0.74
Compound (SMILES): Nc1[nH]nc2c3cc(Br)ccc3nc-2c1-c1ccccc1
InChIKey: UQQXUCQIBKFHAY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Monoamine oxidase B from rat liver mitochondria
Measurement: IC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.2, ALogP 4.07, HBA 3, HBD 2, PSA 67.59, QED 0.55
Compound (SMILES): CSc1ccccc1NCC1=NCCN1
InChIKey: YGIWTZGEYHABOR-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Activation of human alpha-1B adrenergic receptors expressed in rat-1 fibroblasts
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 221.33, ALogP 1.82, HBA 4, HBD 2, PSA 36.42, QED 0.76
Compound (SMILES): c1ccc(-c2ccno2)c(OCc2c[nH]cn2)c1
InChIKey: SZASDYKMOXPMCV-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Activation of human alpha-1B adrenergic receptors expressed in rat-1 fibroblasts
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 241.25, ALogP 2.64, HBA 4, HBD 1, PSA 63.94, QED 0.76
Compound (SMILES): c1ccc(-c2ccno2)c(OCC2=NCCN2)c1
InChIKey: QUOSOWBVNOKBLO-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Activation of human alpha-1B adrenergic receptors expressed in rat-1 fibroblasts
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 243.27, ALogP 1.72, HBA 5, HBD 1, PSA 59.65, QED 0.89
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(N)=O)NC1=O
InChIKey: BJHHYFPDNPOTHE-FWBZFDCVSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of alpha IIb beta3 integrin binding to fibrinogen
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 980.09, ALogP -7.48, HBA 17, HBD 16, PSA 481.37, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)N[C@H](C(=O)NCc1ccc(C(=O)O)cc1)C(C)C
InChIKey: ZVXCJOOKLVCHKW-KOMDZNNPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human Beta-secretase 1
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 794, ALogP 3.38, HBA 8, HBD 8, PSA 223.26, QED 0.09
Compound (SMILES): Oc1ccc2cccc(NCc3c[nH]cn3)c2c1
InChIKey: CPPOCROKOZZUJM-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Activation of human alpha-1B adrenergic receptors expressed in rat-1 fibroblasts
Measurement: EC50 < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 239.28, ALogP 2.88, HBA 3, HBD 3, PSA 60.94, QED 0.66
Compound (SMILES): Oc1ccc2cccc(NCC3=NCCN3)c2c1
InChIKey: KJAQMQNRNCMXLV-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Activation of human alpha-1B adrenergic receptors expressed in rat-1 fibroblasts
Measurement: EC50 < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 241.29, ALogP 1.96, HBA 4, HBD 3, PSA 56.65, QED 0.77
Compound (SMILES): c1ccc(N2CCCCC2)c(NCc2c[nH]cn2)c1
InChIKey: IIGMRZNQNZVRHU-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Activation of human alpha-1B adrenergic receptors expressed in rat-1 fibroblasts
Measurement: EC50 < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 256.35, ALogP 3.01, HBA 3, HBD 2, PSA 43.95, QED 0.88
Compound (SMILES): CCCNC(=O)c1ccccc1NCc1c[nH]cn1
InChIKey: JFEAROLAZKGICP-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Activation of human alpha-1B adrenergic receptors expressed in rat-1 fibroblasts
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 258.32, ALogP 2.16, HBA 3, HBD 3, PSA 69.81, QED 0.74
Compound (SMILES): CC1=C(C(COC(=O)c2ccc3ccccc3c2)OC(=O)c2ccc3ccccc3c2)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)c(CCC(=O)O)c4C)C(C(COC(=O)c1ccc2ccccc2c1)OC(=O)c1ccc2ccccc2c1)=C3C
InChIKey: ZNXKCGZIOYJVOW-GJXKRQISSA-N
Target: Human immunodeficiency virus type 2 pol protein (SINGLE PROTEIN), Human immunodeficiency virus 2
UniProt: P88142
Assay: Inhibition of HIV-2 protease in 5%DMSO
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 1247.37
Compound (SMILES): CC1=C(C(COC(=O)c2ccccc2)OC(=O)c2ccccc2)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)c(CCC(=O)O)c4C)C(C(COC(=O)c1ccccc1)OC(=O)c1ccccc1)=C3C
InChIKey: DXVLEIZEYHDANR-YZVXDUIWSA-N
Target: Human immunodeficiency virus type 2 pol protein (SINGLE PROTEIN), Human immunodeficiency virus 2
UniProt: P88142
Assay: Inhibition of HIV-2 protease in 5%DMSO
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 1047.13
Compound (SMILES): CC1=C(C(COC(=O)C23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)OC(=O)C23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)c(CCC(=O)O)c4C)C(C(COC(=O)C12C[C@H]4C[C@@H](C1)C[C@@H](C2)C4)OC(=O)C12C[C@H]4C[C@@H](C1)C[C@@H](C2)C4)=C3C
InChIKey: OFOKPGSWWDMJGH-SIUJIFSVSA-N
Target: Human immunodeficiency virus type 2 pol protein (SINGLE PROTEIN), Human immunodeficiency virus 2
UniProt: P88142
Assay: Inhibition of HIV-2 protease in 5%DMSO
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 1279.63
Compound (SMILES): CS(=O)(=O)c1ccccc1NCc1c[nH]cn1
InChIKey: SIYVFOFBPDBXEI-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Activation of human alpha-1B adrenergic receptors expressed in rat-1 fibroblasts
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 251.31, ALogP 1.43, HBA 4, HBD 2, PSA 74.85, QED 0.86
Compound (SMILES): CS(=O)(=O)c1ccccc1NCC1=NCCN1
InChIKey: MCTRZCCYVQDHLM-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Activation of human alpha-1B adrenergic receptors expressed in rat-1 fibroblasts
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 253.33, ALogP 0.5, HBA 5, HBD 2, PSA 70.56, QED 0.82
Compound (SMILES): Cc1cccc([N+](=O)[O-])c1
InChIKey: QZYHIOPPLUPUJF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: IC50 against acetylcholinesterase; value ranges from 1-4900 nM.
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 137.14, ALogP 1.9, HBA 2, HBD 0, PSA 43.14, QED 0.44
Compound (SMILES): COc1ccc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc1
InChIKey: HXEYXRLBHNWGHQ-JLHYYAGUSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor using MCA-KKVYPYPME[dnp]Kamide peptide substrate after 30 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 275.31, ALogP 3.64, HBA 3, HBD 1, PSA 61.7, QED 0.74
Compound (SMILES): c1ccc(-c2ccccc2OCc2c[nH]cn2)cc1
InChIKey: MKCFTZDMTGUFFC-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Activation of human alpha-1B adrenergic receptors expressed in rat-1 fibroblasts
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 250.3, ALogP 3.66, HBA 2, HBD 1, PSA 37.91, QED 0.77
Compound (SMILES): O=C(OC1=C(c2ccccc2)Oc2ccccc2-n2cccc21)C1CCCCC1
InChIKey: JCEGGURRCSYYCU-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against peripheral-type benzodiazepine receptor (PBR) from rat cortex homogenate using [3H]-PK 11195 as radioligand
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 385.46, ALogP 5.82, HBA 4, HBD 0, PSA 40.46, QED 0.53
Compound (SMILES): CC(=O)OC1=C(c2ccccc2)Oc2ccccc2-n2cccc21
InChIKey: RZMVXAUMXBNRMO-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against peripheral-type benzodiazepine receptor (PBR) from rat cortex homogenate using [3H]-PK 11195 as radioligand
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 317.34, ALogP 4.26, HBA 4, HBD 0, PSA 40.46, QED 0.66
Compound (SMILES): CN(C)C(=O)OC1=C(c2ccc(N=[N+]=[N-])cc2)Oc2ccccc2-n2cccc21
InChIKey: FMPKONDQOQSCTG-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against peripheral-type benzodiazepine receptor (PBR) from rat cortex homogenate using [3H]-PK 11195 as radioligand
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 387.4, ALogP 5.34, HBA 5, HBD 0, PSA 92.46, QED 0.35
Compound (SMILES): CN1C(=O)N2CCCCN=C2c2c1ncn2C
InChIKey: RSKJUOZKJYRXHD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to the adenosine A2A receptor by displacement of [3H]CGS-21680 in rat brain striatal membrane
Measurement: Ki = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 233.27, ALogP 0.83, HBA 4, HBD 0, PSA 53.73, QED 0.67
Compound (SMILES): CN1C(=O)N2CCCN=C2c2c1ncn2C
InChIKey: HFXBSHMCMHGASQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to the adenosine A2A receptor by displacement of [3H]CGS-21680 in rat brain striatal membrane
Measurement: Ki = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 219.25, ALogP 0.44, HBA 4, HBD 0, PSA 53.73, QED 0.64
Compound (SMILES): c1ccc(-c2cnco2)c(NCc2c[nH]cn2)c1
InChIKey: XHSSQAAKENOPTK-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Activation of human alpha-1B adrenergic receptors expressed in rat-1 fibroblasts
Measurement: EC50 < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 240.27, ALogP 2.68, HBA 4, HBD 2, PSA 66.74, QED 0.74
Compound (SMILES): c1ccc(-c2cnco2)c(NCC2=NCCN2)c1
InChIKey: HKSACLQULUKEGB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against human Alpha-1A adrenergic receptor expressed in rat-1 fibroblasts cells
Measurement: IC50 = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 242.28, ALogP 1.76, HBA 5, HBD 2, PSA 62.45, QED 0.86
Compound (SMILES): O=[N+]([O-])CCO
InChIKey: KIPMDPDAFINLIV-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 91.07, ALogP -0.74, HBA 3, HBD 1, PSA 63.37, QED 0.36
Compound (SMILES): CC(=O)OCC1=C(c2ccccc2)Oc2ccccc2-n2cccc21
InChIKey: KUFKJGCEDSNQSX-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against peripheral-type benzodiazepine receptor (PBR) from rat cortex homogenate using [3H]-PK 11195 as radioligand
Measurement: Ki = 754 nM (pChEMBL 6.119999885559082)
Descriptors: MW 331.37, ALogP 4.3, HBA 4, HBD 0, PSA 40.46, QED 0.67
Compound (SMILES): ClC(Cl)=C(Cl)Cl
InChIKey: CYTYCFOTNPOANT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 165.83, ALogP 3.07, HBA 0, HBD 0, PSA 0, QED 0.52
Compound (SMILES): CC(=O)C1=C(c2ccccc2)Oc2ccccc2-n2cccc21
InChIKey: SPAPKFUJIGQDCD-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against peripheral-type benzodiazepine receptor (PBR) from rat cortex homogenate using [3H]-PK 11195 as radioligand
Measurement: Ki = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 301.35, ALogP 4.33, HBA 3, HBD 0, PSA 31.23, QED 0.71
Compound (SMILES): CC(=O)OP(=O)(OC(C)=O)Oc1ccc(CC(N)C(=O)CC(=O)CCCCCCNC(CC(=O)NCCCc2cccc3ccccc23)C(=O)O)cc1
InChIKey: WHNDKGHJSGTRIX-UHFFFAOYSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Grb2 SH2 domain binding to biotinylated phosphopeptide
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 753.79, ALogP 4.98, HBA 12, HBD 4, PSA 217.49, QED 0.05
Compound (SMILES): CN1C2CCC1C(c1nc(-c3ccccc3)no1)C(c1ccc(Cl)cc1)C2
InChIKey: MLEBXCGNNIYOSJ-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity towards Norepinephrine transporter was determined using NE[3H]Nisoxetine as radioligand
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 379.89, ALogP 5.12, HBA 4, HBD 0, PSA 42.16, QED 0.63
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCNC(=O)N1CCC(c2cc(-c3ccc(Cl)cc3Cl)[nH]n2)CC1
InChIKey: HISHPKCGBGQDHI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against mu opiate receptor
Measurement: IC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 492.37, ALogP 4.39, HBA 6, HBD 2, PSA 121.98, QED 0.39
Compound (SMILES): CC(C)(NS(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1)C(=O)NO
InChIKey: QCOQJYRPDUMCNP-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 368.39, ALogP 2.18, HBA 5, HBD 3, PSA 104.73, QED 0.54
Compound (SMILES): Nc1ccc(-c2nc3ccccc3s2)cn1
InChIKey: IOUXHHSEJFVUMU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 227.29, ALogP 2.94, HBA 4, HBD 1, PSA 51.8, QED 0.7
Compound (SMILES): COC(=O)C1C(c2ccc(I)cc2)CC2CCC1N2CCCCN1C(=O)c2ccccc2C1=O
InChIKey: BPYAQAQBNFJLBD-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro binding affinity of compound for Norepinephrine (NE) transporter with [3H]- nisoxatine as radioligand in corpus striatum tissue from rat forebrain
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 572.44, ALogP 4.48, HBA 5, HBD 0, PSA 66.92, QED 0.21
Compound (SMILES): O=C(Cc1c[nH]c2ccc(Br)cc12)N1CCN(c2ccc([N+](=O)[O-])c3nonc23)CC1
InChIKey: UGUDVCOJUJWYGH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioligand
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 485.3, ALogP 3.27, HBA 7, HBD 1, PSA 121.4, QED 0.35
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC(C)(C)CN(S(=O)(=O)c3ccc(OC)cc3)C2C(=O)NO)cc1
InChIKey: MCSWSPNUKWMZHM-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1).
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 513.59, ALogP 1.26, HBA 8, HBD 2, PSA 142.55, QED 0.42
Compound (SMILES): CC(C)C[C@H](C(=O)NCC(=O)CNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)c1cccc(-c2ccccc2)c1
InChIKey: CNLHZZCRCBTRHI-YTTGMZPUSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: The apparent binding affinity against cathepsin B.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 570.71, ALogP 5.94, HBA 5, HBD 2, PSA 101.57, QED 0.21
Compound (SMILES): CCCCCCCCCCCCc1ccc(NC(=O)[C@H](N)COP(=O)(O)O)cc1.O=C(O)C(F)(F)F
InChIKey: JNWFGPWQDUYZIC-VEIFNGETSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: In vitro binding affinity towards human Sphingosine 1-phosphate receptor 4 expressed in HEK293T cells using [gamma-35S]-GTP as radioligand
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 428.51, ALogP 4.53, HBA 4, HBD 4, PSA 121.88, QED 0.23
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)c3ccccc3C)C2=O)c1
InChIKey: YCXFHPUBGMMWJQ-PMERELPUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Ability to displace [125I]CCK-8 from gastrin/Cholecystokinin type B receptor from rat brain
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 516.6, ALogP 5.52, HBA 4, HBD 2, PSA 90.87, QED 0.33
Compound (SMILES): CCCCCCc1ccc(NC(=O)[C@@H](N)COP(=O)(O)O)cc1.O=C(O)C(F)(F)F
InChIKey: QOKNSPYJJVCLSW-UQKRIMTDSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: In vitro binding affinity towards human Sphingosine 1-phosphate receptor 5 expressed in HEK293T cells using [gamma-35S]-GTP as radioligand
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 344.35, ALogP 2.18, HBA 4, HBD 4, PSA 121.88, QED 0.38
Compound (SMILES): CN1C(=O)N(C[C@H](C(=O)NO)[C@@H](CC2CCCC2)C(=O)N2CCCCC2)C(=O)C1(C)C
InChIKey: GFUITADOEPNRML-SJORKVTESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against matrix metalloprotease-3 (MMP3)
Measurement: IC50 = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 436.55, ALogP 1.99, HBA 5, HBD 2, PSA 110.26, QED 0.36
Compound (SMILES): O=C(C[C@H](CSc1ccccc1)C(=O)O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: JXAGDPXECXQWBC-LJQANCHMSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3 (MMP-3) in fluorimetric assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 410.92, ALogP 6.07, HBA 3, HBD 1, PSA 54.37, QED 0.36
Compound (SMILES): COc1c([C@H](CC(C)C)OC(C)=O)ccc2c1C(=O)OCc1cc(C)cc(O)c1O2
InChIKey: NUYFKDBCHFKOBT-IBGZPJMESA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Chlorocebus aethiops
UniProt: O77760
Assay: Inhibition of African green monkey SOAT1 expressed in CHO cells assessed as reduction in neutral lipid synthesis incubated for 6 hrs using [1-14C]oleic acid by thin-layer chromatography
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 414.45, ALogP 4.82, HBA 7, HBD 1, PSA 91.29, QED 0.7
Compound (SMILES): C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O
InChIKey: IAIDUHCBNLFXEF-MNEFBYGVSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.56, ALogP 4.04, HBA 5, HBD 1, PSA 74.68, QED 0.72
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)O
InChIKey: UWWDHYUMIORJTA-HSQYWUDLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 498.58, ALogP 2.58, HBA 7, HBD 2, PSA 114.4, QED 0.45
Compound (SMILES): N#Cc1ccc(CCOC(=O)N2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: JJKPSOUEWPDPFS-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of human dopamine receptor D1
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 503.59, ALogP 5.75, HBA 4, HBD 0, PSA 56.57, QED 0.37
Compound (SMILES): COc1ccc(S(=O)(=O)[C@H](CCCCc2ccccc2)[C@@H](C)C(=O)NO)cc1
InChIKey: PPHAWIZVVUURJO-OXQOHEQNSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3 (MMP-3), stromelysin-1
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 405.52, ALogP 3.39, HBA 5, HBD 2, PSA 92.7, QED 0.36
Compound (SMILES): CN1C(=O)[C@H](NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21
InChIKey: NFHRQQKPEBFUJK-QHCPKHFHSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]pCCK-8 specific binding to Cholecystokinin type A receptor of rat pancreas
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 408.46, ALogP 3.74, HBA 3, HBD 2, PSA 77.56, QED 0.54
Compound (SMILES): CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)Cc1ccc2ccccc2c1)C(C)CC
InChIKey: YHTKRGDAFFBWEU-BGRUSPQTSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibitory concentration for Plasmodium falciparum plasmepsin-2. 
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 511.71, ALogP 4.11, HBA 4, HBD 4, PSA 107.53, QED 0.27
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)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](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)CN[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: LXGQDTWXFDMBPI-TXCZKBKASA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Affinity against Neuropeptide Y receptor Y1 in SK-N-MC cell line
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1940.29
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)CN[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: ADIPPIRPTZGATB-WPHLCDRXSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Affinity against Neuropeptide Y receptor Y1 in SK-N-MC cell line
Measurement: IC50 = 1514 nM (pChEMBL 5.820000171661377)
Descriptors: MW 1990.31
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)N1CCN(C)CC1
InChIKey: YFDSDRDMDDGDFC-HOQQKOLYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory concentration against monkey plasma renin at pH 7.4
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 705.99, ALogP 2.83, HBA 9, HBD 4, PSA 152.17, QED 0.2
Compound (SMILES): CCCCCCCCCCCCCCNC(=O)[C@H](N)COP(=O)(O)O.O=C(O)C(F)(F)F
InChIKey: BVDDKKFUHSGVTL-PKLMIRHRSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: In vitro binding affinity towards human Sphingosine 1-phosphate receptor 3 expressed in HEK293T cells using [gamma-35S]-GTP as radioligand
Measurement: EC50 = 50.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 380.47, ALogP 3.24, HBA 4, HBD 4, PSA 121.88, QED 0.23
Compound (SMILES): N=C(N)N1CCC[C@@H](CNC(=O)C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(CC(=O)O)C2CC2)C1
InChIKey: BYDKEYCXCIVOOV-JTSKRJEESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against Thrombin.
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 558.66, ALogP 0.67, HBA 6, HBD 5, PSA 185.99, QED 0.2
Compound (SMILES): COc1cccc(-c2cc(O)c3cc(NC(C)=O)ccc3n2)c1
InChIKey: XMMCHNWXMDDRGJ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 308.34, ALogP 3.57, HBA 4, HBD 2, PSA 71.45, QED 0.78
Compound (SMILES): CC1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1
InChIKey: KXNPVXPOPUZYGB-IOVMHBDKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition against clot-associated thrombin.
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 508.65, ALogP 0.91, HBA 6, HBD 6, PSA 177.71, QED 0.16
Compound (SMILES): COC(=O)C1C(c2ccc(I)cc2)CC2CCC1N2CCN1C(=O)c2ccccc2C1=O
InChIKey: XPAYEARCYZYDSV-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro binding affinity of compound for Norepinephrine (NE) transporter with [3H]- nisoxatine as radioligand in corpus striatum tissue from rat forebrain
Measurement: Ki = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 544.39, ALogP 3.7, HBA 5, HBD 0, PSA 66.92, QED 0.33
Compound (SMILES): O=C(O)COc1cc(Cc2cc(OCc3ccccc3)c(Cc3cc(OCc4ccccc4)c(Cc4cc(O)ccc4OCC(=O)O)cc3OCC(=O)O)cc2OCC(=O)O)c(OCc2ccccc2)cc1CO
InChIKey: GMCMNMQYJYMZGJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin at pH 7.5 in HEPES buffer containing 200 mM NaCl with substrate Bz-Phe-Val-Arg-pNA.
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 1009.03
Compound (SMILES): COc1ccc(OCC(=O)O)c(Cc2cc(O)c(Cc3cc(OCC(=O)O)c(Cc4cc(O)c(Cc5cc(OCC(=O)O)c(Cc6cc(O)c(C)cc6OC)cc5OC)cc4OC)cc3OC)cc2OC)c1
InChIKey: QKNYYCRUUWEYEA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin at pH 7.5 in HEPES buffer containing 200 mM NaCl with substrate Bz-Phe-Val-Arg-pNA.
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 993.02, ALogP 7.51, HBA 15, HBD 6, PSA 255.66, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: PCJGZPGTCUMMOT-ISULXFBGSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of [3H]NT from human NTS2 receptor expressed in HEK293 cells
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 1672.95
Compound (SMILES): COc1ccc(OCC(=O)O)c(Cc2cc(OCC3CCCCC3)c(Cc3cc(OCC(=O)O)c(Cc4cc(OCC5CCCCC5)c(Cc5cc(OCC(=O)O)c(Cc6cc(OCC7CCCCC7)c(C)cc6OC)cc5OC)cc4OC)cc3OC)cc2OC)c1
InChIKey: PEBLIJQBRLIYCA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin at pH 7.5 in HEPES buffer containing 200 mM NaCl with substrate Bz-Phe-Val-Arg-pNA.
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 1281.54
Compound (SMILES): COc1ccc(OCC(=O)O)c(Cc2cc(OCCCCCc3ccccc3)c(Cc3cc(OCC(=O)O)c(Cc4cc(OCCCCCc5ccccc5)c(Cc5cc(OCC(=O)O)c(Cc6cc(OCCCCCc7ccccc7)c(C)cc6OC)cc5OC)cc4OC)cc3OC)cc2OC)c1
InChIKey: JDLPXZFXGIAOSY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin at pH 7.5 in HEPES buffer containing 200 mM NaCl with substrate Bz-Phe-Val-Arg-pNA.
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 1431.72
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(Cc1cc3c(cc1Cl)OCO3)CC2
InChIKey: QATNQFJQXRFOHL-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of ligand binding to human delta opioid receptor.
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 399.88, ALogP 3, HBA 5, HBD 1, PSA 54.04, QED 0.86
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@@H]12
InChIKey: JRSRZYFBWXHHNX-ZNZIZOMTSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]pCCK-8 specific binding to Cholecystokinin type A receptor of rat pancreas
Measurement: Ki = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 559.67, ALogP 4.11, HBA 5, HBD 3, PSA 123.84, QED 0.4
Compound (SMILES): N=C(N)NCCCNC(=O)[C@@H]1CCCCN1C(=O)[C@@H](CC1CCCCC1)NCC(=O)O
InChIKey: CDPROXZBMHOBTQ-SJORKVTESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 438.57, ALogP 0.37, HBA 5, HBD 6, PSA 160.64, QED 0.15
Compound (SMILES): O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChIKey: FVMGBBAXCHJDHB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against mu opiate receptor
Measurement: IC50 = 2285 nM (pChEMBL 5.639999866485596)
Descriptors: MW 493.89, ALogP 2.78, HBA 7, HBD 1, PSA 159.76, QED 0.42
Compound (SMILES): COC(=O)C1C(c2ccc(I)cc2)CC2CCC1N2CCCCCN1C(=O)c2ccccc2C1=O
InChIKey: PSPKIPHNFPFPAA-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro binding affinity of compound for Norepinephrine (NE) transporter with [3H]- nisoxatine as radioligand in corpus striatum tissue from rat forebrain
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 586.47, ALogP 4.87, HBA 5, HBD 0, PSA 66.92, QED 0.19
Compound (SMILES): O=C(O)c1ccc(C=C2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)c(F)c1
InChIKey: PLPLWYSILHJSGI-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of Steroid 5-alpha-reductase type 2 from human benign prostatic hyperplasia (BPH) tissue
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 397.49, ALogP 4.75, HBA 2, HBD 1, PSA 57.61, QED 0.8
Compound (SMILES): O=C(O)c1ccc(C=C2CCN(C(=O)N(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: TUMUOMINWLBKJC-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of Steroid 5-alpha-reductase type 2 from human benign prostatic hyperplasia (BPH) tissue
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 412.49, ALogP 5.82, HBA 2, HBD 1, PSA 60.85, QED 0.59
Compound (SMILES): COC(=O)C1C(c2ccc(I)cc2)CC2CCC1N2CCCCCCCCN1C(=O)c2ccccc2C1=O
InChIKey: IYRIGBGSVCDBII-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro binding affinity of compound for Norepinephrine (NE) transporter with [3H]- nisoxatine as radioligand in corpus striatum tissue from rat forebrain
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 628.55, ALogP 6.04, HBA 5, HBD 0, PSA 66.92, QED 0.13
Compound (SMILES): COC(=O)c1csc(S(=O)(=O)N2CCN(C(=O)c3ccccc3Nc3ccccc3)CC2)c1OC
InChIKey: QNWMNUWCEMOSLZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioligand
Measurement: IC50 = 7240 nM (pChEMBL 5.139999866485596)
Descriptors: MW 515.61, ALogP 3.43, HBA 8, HBD 1, PSA 105.25, QED 0.48
Compound (SMILES): N#Cc1ccc(CCOC(=O)N2CCN(CCCc3ccccc3)CC2)cc1
InChIKey: UQMFUNLNAONENR-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Inhibition of histamine H1 receptor
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 377.49, ALogP 3.49, HBA 4, HBD 0, PSA 56.57, QED 0.74
Compound (SMILES): CCOC(=O)c1c(NC(=O)Cc2ccccc2)sc2c1CCN(C(=O)OCC)C2
InChIKey: VGPWTFYBPQKGKW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D2 overexpressed in Escherichia coli after 15 mins using [3H]cAMP by scintillation proximity assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 416.5, ALogP 3.62, HBA 6, HBD 1, PSA 84.94, QED 0.73
Compound (SMILES): C(#Cc1ccc2[nH]nnc2c1)CCN1CCC(Cc2ccccc2)CC1
InChIKey: JHFZNZCHZVYZRR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Concentration required for 50% Inhibition of responses at cloned NR1A/2C NMDA expressed in Xenopus oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.46, ALogP 3.65, HBA 3, HBD 1, PSA 44.81, QED 0.73
Compound (SMILES): COc1cc(CO)c(OCc2ccccc2)cc1Cc1cc(OC)c(Cc2cc(OC)c(Cc3cc(OC)c(Cc4cc(OC)c(Cc5cc(O)ccc5OCC(=O)O)cc4OCc4ccccc4)cc3OCC(=O)O)cc2OCc2ccccc2)cc1OCC(=O)O
InChIKey: PLRUYADVNZHFAE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin at pH 7.5 in HEPES buffer containing 200 mM NaCl with substrate Bz-Phe-Val-Arg-pNA.
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 1265.37
Compound (SMILES): O=C1Cc2cc(C#CCCN3CCC(Cc4ccccc4)CC3)ccc2N1
InChIKey: CZEXVXQIAFWROO-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Concentration required for 50% Inhibition of responses at cloned NR1A/2C NMDA expressed in Xenopus oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 358.49, ALogP 3.88, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): CCCCCCCCc1ccc(NC(=O)[C@@H](N)COP(=O)(O)O)cc1.O=C(O)C(F)(F)F
InChIKey: RJKVTCBRUQDHFV-NTISSMGPSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: In vitro binding affinity towards human Sphingosine 1-phosphate receptor 4 expressed in HEK293T cells using [gamma-35S]-GTP as radioligand
Measurement: EC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 372.4, ALogP 2.96, HBA 4, HBD 4, PSA 121.88, QED 0.33
Compound (SMILES): O=C(OCc1cc2c(cc1[N+](=O)[O-])OCO2)N1CC=C(n2c(O)nc3ccccc32)CC1
InChIKey: JVQWLEXGZBOTFC-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against delta-opiate receptor (human) using [3H]-DPDPE radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.4, ALogP 3.26, HBA 9, HBD 1, PSA 129.19, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCN(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)CC1=O
InChIKey: OBXMLFFPNXDMON-CPRJBALCSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 593.7, ALogP 4.27, HBA 7, HBD 2, PSA 131.11, QED 0.34
Compound (SMILES): COC(=O)[C@]1(Cc2ccccc2)C[C@@H]2[C@@H](NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)CCCN2C1=O
InChIKey: XGDVWXRVEMQJJH-ZJXZHUIYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding of [3H]propionyl-CCK-8 to Cholecystokinin type A receptor from rat pancreas
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 588.71, ALogP 3.89, HBA 6, HBD 3, PSA 129.83, QED 0.27
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)C[C@@H]2[C@@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)CCCN2C1=O
InChIKey: XGDVWXRVEMQJJH-IULAASEQSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding of [3H]propionyl-CCK-8 to Cholecystokinin type A receptor from rat pancreas
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 588.71, ALogP 3.89, HBA 6, HBD 3, PSA 129.83, QED 0.27
Compound (SMILES): CNc1cccc(NC(=O)N[C@@H]2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIKey: YDZYKNJZCVIKPP-VWLOTQADSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Affinity for CCK2 receptor assessed by inhibition of pentagastrin-stimulated acid secretion in perfused rat stomach
Measurement: Kd = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 498.59, ALogP 4.07, HBA 6, HBD 3, PSA 115.79, QED 0.47
Compound (SMILES): CN1CCN(C2=Nc3ccccc3C(CC(=O)NCc3ccccc3)N2c2ccccc2)CC1
InChIKey: MVQDDDPVGORFBZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BCHE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured for 5 mins by spectrophotometry based Ellman method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.59, ALogP 4.19, HBA 5, HBD 1, PSA 51.18, QED 0.63
Compound (SMILES): COc1ccc(CN2CCN(C(=O)CCn3cc(C)c4ccccc43)CC2)cc1OCc1ccccc1
InChIKey: RXWYCJKVGBGHNC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of human adenosine A3 receptor
Measurement: IC50 = 3730 nM (pChEMBL 5.429999828338623)
Descriptors: MW 497.64, ALogP 5.27, HBA 5, HBD 0, PSA 46.94, QED 0.32
Compound (SMILES): O=C(Nc1cc(Cl)ccc1Oc1ccc2ccccc2c1Cl)c1cc(Cl)cc(Br)c1O
InChIKey: UICKPIYIRFGAGL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 using [32P]-NAD+ after 15 mins
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 537.62, ALogP 8.31, HBA 3, HBD 2, PSA 58.56, QED 0.28
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(Cc3ccc(C(=O)O)cc3)ccc21
InChIKey: CJHQIMWHRHFDEV-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Effective concentrations against Retinoic acid receptor RXR-gamma
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 322.45, ALogP 5.32, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O
InChIKey: UNFWWIHTNXNPBV-WXKVUWSESA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.35, ALogP -2.93, HBA 9, HBD 5, PSA 129.51, QED 0.36
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)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](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: UMBJTLJXSIMARG-XAIYOYNRSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Affinity against Neuropeptide Y receptor Y1 in SK-N-MC cell line
Measurement: IC50 = 48.9 nM (pChEMBL 7.309999942779541)
Descriptors: MW 2007.34
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)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](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: WAMRSHIYRYUHPH-ONAMLAFQSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Affinity against Neuropeptide Y receptor Y1 in SK-N-MC cell line
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 1991.34
Compound (SMILES): O=C(N[C@@H](Cc1cccc(F)c1)C(=O)N[C@@H]1C(=O)N2CCS(=O)(=O)[C@@H]12)OCc1ccccc1
InChIKey: FNEUKBQFZSGMQF-UEXGIBASSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Cbz-Phe-Arg-AMC binding to Cathepsin K cysteine protease
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 475.5, ALogP 0.74, HBA 6, HBD 2, PSA 121.88, QED 0.57
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N2CCCS(=O)(=O)[C@H]12)OCc1ccccc1
InChIKey: VNPYOKYKSQYFRB-NNMXDRDESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Cbz-Phe-Arg-AMC binding to Cathepsin K cysteine protease
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 471.54, ALogP 1, HBA 6, HBD 2, PSA 121.88, QED 0.58
Compound (SMILES): O=C(N[C@@H](Cc1cccs1)C(=O)N[C@@H]1C(=O)N2CCS(=O)(=O)[C@@H]12)OCc1ccccc1
InChIKey: YAGNDONYTVCOFN-FCEWJHQRSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Cbz-Phe-Arg-AMC binding to Cathepsin K cysteine protease
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 463.54, ALogP 0.67, HBA 7, HBD 2, PSA 121.88, QED 0.58
Compound (SMILES): O=C(CCCc1ccccc1)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: VGBOISIRCIDEGP-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of ligand binding to human delta opioid receptor.
Measurement: IC50 = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 476.61, ALogP 6.04, HBA 2, HBD 0, PSA 23.55, QED 0.36
Compound (SMILES): CCOc1ccc(CCNC(=O)N2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: NFBNIRNKYJTDIE-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of ligand binding to human delta opioid receptor.
Measurement: IC50 = 8570 nM (pChEMBL 5.070000171661377)
Descriptors: MW 521.65, ALogP 5.85, HBA 3, HBD 1, PSA 44.81, QED 0.34
Compound (SMILES): O=C(N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H]1C(=O)N2CCS(=O)(=O)[C@@H]12)OCc1ccccc1
InChIKey: XJEBMYGPXQJVFF-FBLLAGFSSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Cbz-Phe-Arg-AMC binding to Cathepsin K cysteine protease
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 507.57, ALogP 1.76, HBA 6, HBD 2, PSA 121.88, QED 0.47
Compound (SMILES): O=C(O)c1ccc(C=C2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: LXLNUFVWCZUJOZ-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of Steroid 5-alpha-reductase type 2 from human benign prostatic hyperplasia (BPH) tissue
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 411.5, ALogP 5.22, HBA 2, HBD 1, PSA 57.61, QED 0.63
Compound (SMILES): Sc1nc2cc(C#CCCN3CCC(Cc4ccccc4)CC3)ccc2[nH]1
InChIKey: PSRNSFYHNRYOGG-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Concentration required for 50% Inhibition of responses at cloned NR1A/2C NMDA expressed in Xenopus oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.54, ALogP 4.55, HBA 3, HBD 2, PSA 31.92, QED 0.52
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)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](CN[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: KTROPEJHIOUPMA-MLVIUDRXSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Affinity against Neuropeptide Y receptor Y1 in SK-N-MC cell line
Measurement: IC50 = 1091 nM (pChEMBL 5.960000038146973)
Descriptors: MW 1917.26
Compound (SMILES): CCOc1ccc(CCOC(=O)N2CCN(CCCc3ccccc3)CC2)cc1
InChIKey: FOQLLAFYKYEUAL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of human 5-hydroxytryptamine 2A receptor
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 396.53, ALogP 4.01, HBA 4, HBD 0, PSA 42.01, QED 0.64
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(C)=O)C(C)C)[C@@H](C)O
InChIKey: RYHURLNEWKKWJS-XFIHNCQJSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Affinity against Neuropeptide Y receptor Y1 in SK-N-MC cell line
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1968.3
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: PUORWBBQUJEOTQ-OZJXVDPHSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Affinity against Neuropeptide Y receptor Y1 in SK-N-MC cell line
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 2015.32
Compound (SMILES): O=c1ncn2nc(Sc3cccc(F)c3)ccc2c1-c1c(Cl)cccc1Cl
InChIKey: VFUFMZSHXMMPCK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human PBMC assessed as inhibition of LPS-induced TNFalpha production after 16 to 18 hrs by ELISA
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 418.28, ALogP 5.35, HBA 5, HBD 0, PSA 47.26, QED 0.45
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21
InChIKey: HDACQVRGBOVJII-JBDAPHQKSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.52, ALogP 2.38, HBA 5, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): O=C(O)c1ccc(C=C2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)c(F)c1
InChIKey: DINVFFMPQLSPJW-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of Steroid 5-alpha-reductase type 2 from human benign prostatic hyperplasia (BPH) tissue
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 429.49, ALogP 5.36, HBA 2, HBD 1, PSA 57.61, QED 0.59
Compound (SMILES): COc1cc(C(=O)O)ccc1C=C1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1
InChIKey: IEVNDLOCFPZGGQ-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of Steroid 5-alpha-reductase type 2 from human benign prostatic hyperplasia (BPH) tissue
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 441.53, ALogP 5.23, HBA 3, HBD 1, PSA 66.84, QED 0.57
Compound (SMILES): O=C(CCc1ccc(F)cc1)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: MUAYITOFLINYIL-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of ligand binding to human delta opioid receptor.
Measurement: IC50 = 9380 nM (pChEMBL 5.03000020980835)
Descriptors: MW 480.57, ALogP 5.79, HBA 2, HBD 0, PSA 23.55, QED 0.39
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)NCCc1ccccc1
InChIKey: GQNHFEIKUYMXAQ-DHZHZOJOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 3219.85 nM (pChEMBL 5.489999771118164)
Descriptors: MW 267.33, ALogP 2.76, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): O=C(O)Cc1ccc(C=C2CCN(C(=O)C(C3CCCCC3)C3CCCCC3)CC2)c(F)c1
InChIKey: GGLAKBDPRNBVMM-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of Steroid 5-alpha-reductase type 2 from human benign prostatic hyperplasia (BPH) tissue
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 455.61, ALogP 6.24, HBA 2, HBD 1, PSA 57.61, QED 0.55