lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](NS(=O)(=O)c1cccs1)C(=O)NC1=NN=C(c2ccc(Cl)cc2)CS1
InChIKey: BTMGFNYLYGWAKT-JTQLQIEISA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of human matrix metalloprotease-9
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 442.98, ALogP 2.69, HBA 7, HBD 2, PSA 99.99, QED 0.74
Compound (SMILES): COc1ccc2cccc(CCNC(=O)C(F)(F)F)c2c1
InChIKey: WYJBHWYWLATXPR-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]-iodomelatonin from human melatonin receptor MT2 expressed in CHO cells after 1 hr by gamma counting analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 297.28, ALogP 3.07, HBA 2, HBD 1, PSA 38.33, QED 0.94
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Nc3ccc(C(N)=O)cc3)ccc2c1
InChIKey: OZCONSDLQBPMQO-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against porcine trypsin was determined.
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 332.36, ALogP 2.48, HBA 3, HBD 4, PSA 122.06, QED 0.43
Compound (SMILES): CCc1ccc(NC(=O)c2ccc3cc(C(=N)N)ccc3c2)cc1
InChIKey: SHHNTNYQWYJYKN-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against porcine trypsin was determined.
Measurement: Ki = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 317.39, ALogP 3.94, HBA 2, HBD 3, PSA 78.97, QED 0.5
Compound (SMILES): CCS(=O)(=O)Nc1cccc2c1CCCC2c1c[nH]cn1
InChIKey: DWUSTUPZNLOYSI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to alpha1A adrenoreceptor in Rattus norvegicus (rat) submaxillary gland by radioligand displacement assay
Measurement: Ki = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 305.4, ALogP 2.64, HBA 3, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): CS(=O)(=O)Nc1c(O)ccc2c1CCCC2C1=NCCN1
InChIKey: OQFCXJDXHCDLHX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Binding affinity towards bovine clonal Alpha-1A adrenergic receptor
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 309.39, ALogP 1.19, HBA 5, HBD 3, PSA 90.79, QED 0.73
Compound (SMILES): CC(=O)N1CCN(S(=O)(=O)c2ccc(OCc3ccccc3C)cc2)[C@@H](C(=O)NO)[C@@H]1C
InChIKey: SBPPAFQZTZUQSW-HRAATJIYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of matrix metalloprotease-1.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 461.54, ALogP 1.69, HBA 6, HBD 2, PSA 116.25, QED 0.5
Compound (SMILES): CO[C@@]12CCC(=O)[C@]3(C)Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: DENICFHULARDRG-WEZQJLTASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to opioid receptor mu from rat brain membranes
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 329.4, ALogP 1.79, HBA 5, HBD 1, PSA 59, QED 0.85
Compound (SMILES): COc1cccc2c1[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(OC)CCC(=O)C3
InChIKey: INUCRGMCKDQKNA-CEMLEFRQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor (unknown origin)
Measurement: Ki = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 355.48, ALogP 3.11, HBA 4, HBD 0, PSA 38.77, QED 0.83
Compound (SMILES): Cc1ccccc1COc1ccc(S(=O)(=O)N2CCN(S(C)(=O)=O)[C@@H](C)[C@@H]2C(=O)NO)cc1
InChIKey: VSZRGCMKCYLOIV-OXJNMPFZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of matrix metalloprotease-1.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 497.6, ALogP 1.1, HBA 7, HBD 2, PSA 133.32, QED 0.43
Compound (SMILES): O=C(CCCN1CCN(CC2CC(=O)c3ccccc32)CC1)c1ccc(F)cc1
InChIKey: DLVXCUGDQCNSLY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Kinetic inhibition constant evaluated by measuring serotonergic activity
Measurement: Ki = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 394.49, ALogP 3.78, HBA 4, HBD 0, PSA 40.62, QED 0.67
Compound (SMILES): C[C@@H]1NCCN(S(=O)(=O)c2ccc(OCc3ccccc3)cc2)[C@H]1C(=O)NO
InChIKey: SHBOXSNAYNDDGN-KBXCAEBGSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of matrix metalloprotease-1.
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 405.48, ALogP 1.12, HBA 6, HBD 3, PSA 107.97, QED 0.49
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc([N+](=O)[O-])cc2)CS1
InChIKey: UVGAWIJNBYCHSP-LBPRGKRZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of human matrix metalloprotease-9
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 447.5, ALogP 1.88, HBA 8, HBD 2, PSA 143.13, QED 0.51
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(Cl)cc2)CS1
InChIKey: JXHAGXRDZALSLG-LBPRGKRZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of human matrix metalloprotease-9
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 436.95, ALogP 2.63, HBA 6, HBD 2, PSA 99.99, QED 0.75
Compound (SMILES): O=C1CC(CN2CCC(C(=O)c3ccc(F)cc3)CC2)c2ccccc21
InChIKey: GMDLSAWBJALPNC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Kinetic inhibition constant evaluated by measuring serotonergic activity
Measurement: Ki = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 351.42, ALogP 4.09, HBA 3, HBD 0, PSA 37.38, QED 0.78
Compound (SMILES): COc1ccccc1N1CCN(CCC2CCc3sccc3C2=O)CC1
InChIKey: HIFLACAUPGVDAM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibitory constant was determined on 5-hydroxytryptamine 2C receptor of Bovine choroid plexus
Measurement: Ki = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 370.52, ALogP 3.71, HBA 5, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): O=C1CC[C@@]2(OCCCc3ccccc3)[C@H]3Cc4cccc5c4C2(CCN3CC2CC2)C1O5
InChIKey: GJFLZGCDXSDABO-RFBOAJLRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Concentration necessary to produce 50% of the Emax value, i.e. to stimulate [35S]GTP-gamma-S, binding to recombinant human Opioid receptor mu 1 expressed in CHO cells
Measurement: EC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 443.59, ALogP 4.48, HBA 4, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(Cl)cc2)CS1
InChIKey: JOKZNFFZUNYVMR-GOSISDBHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of human matrix metalloprotease-9
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 465, ALogP 3.27, HBA 6, HBD 2, PSA 99.99, QED 0.68
Compound (SMILES): C#Cc1cncc(C2CCCN2C)c1
InChIKey: NUPUDYKEEJNZRG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: The compound was tested on recombinant human alpha4-beta2 cell lines of Human embryonic kidney for nicotinic acetylcholine receptor agonist functional potency
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 186.26, ALogP 1.83, HBA 2, HBD 0, PSA 16.13, QED 0.62
Compound (SMILES): C#Cc1cncc([C@@H]2CCCN2C)c1
InChIKey: NUPUDYKEEJNZRG-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: The compound was tested on recombinant human alpha4-beta2 cell lines of Human embryonic kidney for nicotinic acetylcholine receptor agonist functional potency
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 186.26, ALogP 1.83, HBA 2, HBD 0, PSA 16.13, QED 0.62
Compound (SMILES): COc1ccccc1N1CCN(CC2CC(=O)c3ccccc32)CC1
InChIKey: BWXXICDWJZUZDM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibitory constant was determined on 5-hydroxytryptamine 2C receptor of Bovine choroid plexus
Measurement: Ki = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 336.44, ALogP 3.19, HBA 4, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): CC(C)Oc1cccc(NC(=O)c2ccc3cc(C(=N)N)ccc3c2)c1
InChIKey: RNMLDMHQKBIMRF-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against porcine trypsin was determined.
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 347.42, ALogP 4.16, HBA 3, HBD 3, PSA 88.2, QED 0.48
Compound (SMILES): O=C(CCCN1CCN(CCC2CCc3sccc3C2=O)CC1)c1ccc(F)cc1
InChIKey: AWPTVVFLXLCOBI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Kinetic inhibition constant evaluated by measuring serotonergic activity
Measurement: Ki = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 428.57, ALogP 4.3, HBA 5, HBD 0, PSA 40.62, QED 0.59
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3cccc(Br)c3)c2cc1OC
InChIKey: CQKFTSMPIIYOBX-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Inhibition of tracer 5 binding to human N-terminal nano luciferase-fused GAK expressed in HEK293 cells measured after 2 hrs by nanoBRET assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 384.23, ALogP 4.63, HBA 5, HBD 1, PSA 67.17, QED 0.71
Compound (SMILES): C[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)NC1=NN=C(c2ccc(Cl)cc2)CS1
InChIKey: GINBTQGVSPUJLE-ZDUSSCGKSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of human matrix metalloprotease-9
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 450.97, ALogP 2.77, HBA 6, HBD 2, PSA 99.99, QED 0.71
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(Cl)s2)CS1
InChIKey: WJWOJAKOSRCFKB-JTQLQIEISA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of human matrix metalloprotease-9
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 442.98, ALogP 2.69, HBA 7, HBD 2, PSA 99.99, QED 0.74
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)c1ccc(CO)cc1-2
InChIKey: KAXNKZYLOMFBHO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Effective concentration for inhibition of Cannabinoid receptor 1-mediated adenylyl cyclase activity using African green monkey (COS-7) cells transfected with the cDNA of rat CB1 receptor
Measurement: EC50 = 0.056 nM (pChEMBL 10.25)
Descriptors: MW 382.54, ALogP 6.43, HBA 3, HBD 2, PSA 49.69, QED 0.54
Compound (SMILES): CC(C)C1CCC(N2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)CC1
InChIKey: CMHHIZVWSJGTOK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonistic activity against opioid receptor kappa 1
Measurement: Ki = 4153 nM (pChEMBL 5.380000114440918)
Descriptors: MW 369.47, ALogP 5.2, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(C)c1ccc(CO)cc1-2
InChIKey: YDKZOUNVEIGJPO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Effective concentration for inhibition of Cannabinoid receptor 1-mediated adenylyl cyclase activity using African green monkey (COS-7) cells transfected with the cDNA of rat CB1 receptor
Measurement: EC50 = 58.1 nM (pChEMBL 7.239999771118164)
Descriptors: MW 326.44, ALogP 4.91, HBA 3, HBD 2, PSA 49.69, QED 0.77
Compound (SMILES): C[C@@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(Cl)cc2)CS1
InChIKey: JXHAGXRDZALSLG-GFCCVEGCSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of human matrix metalloprotease-9
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 436.95, ALogP 2.63, HBA 6, HBD 2, PSA 99.99, QED 0.75
Compound (SMILES): C[C@@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(C#N)cc2)CS1
InChIKey: IIABJCHWKFZJBK-CYBMUJFWSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of human matrix metalloprotease-9
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 427.51, ALogP 1.85, HBA 7, HBD 2, PSA 123.78, QED 0.75
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Nc3cccc(OC4CCCC4)c3)ccc2c1
InChIKey: FWTQOPWAMQXIMI-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against porcine trypsin was determined.
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 373.46, ALogP 4.7, HBA 3, HBD 3, PSA 88.2, QED 0.45
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(C(F)(F)F)cc2)CS1
InChIKey: MYFWCGILTGDUAM-LBPRGKRZSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: In Vitro inhibitory activity against the catalytic domain of the matrix metalloprotease-12
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 470.5, ALogP 3, HBA 6, HBD 2, PSA 99.99, QED 0.7
Compound (SMILES): OC(CCc1ccccc1)CN1CCC2(CC1)OCc1c2ccc2ccccc12
InChIKey: VDHDMUDOZMDKBK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition constant against serotonin transporter
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 387.52, ALogP 4.65, HBA 3, HBD 1, PSA 32.7, QED 0.69
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2ccc(OCc3ccccc3C)cc2)[C@@H](C(=O)NO)[C@@H]1C
InChIKey: FPHXOEUJYCDFQF-LAUBAEHRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of matrix metalloprotease-1.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 491.57, ALogP 2.3, HBA 7, HBD 2, PSA 125.48, QED 0.45
Compound (SMILES): CCCc1cc(Oc2ccc(OC)cc2)ccc1OCCCOc1ccc2c(c1)OC(CC)(C(=O)O)CC2
InChIKey: MBRSLMALLOBAEB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro potency of PPAR gene activation against human Peroxisome proliferator activated receptor alpha using chimeric Gal4-hPPAR transactivation assay (TA)
Measurement: EC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 520.62, ALogP 6.85, HBA 6, HBD 1, PSA 83.45, QED 0.25
Compound (SMILES): CCCc1cc(Oc2ccc(F)cc2)ccc1OCCCOc1ccc2c(c1)OC(CC)(C(=O)O)CC2
InChIKey: BGISIBTWPYOJAU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro potency of PPAR gene activation against human Peroxisome proliferator activated receptor alpha using chimeric Gal4-hPPAR transactivation assay (TA)
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 508.59, ALogP 6.98, HBA 5, HBD 1, PSA 74.22, QED 0.27
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCCOc1ccc2c(c1)CCC(C)(C(=O)O)O2
InChIKey: RPSODICFAFEDQP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro potency of PPAR gene activation against human PPAR gamma receptor using chimeric Gal4-hPPAR transactivation assay (TA)
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 490.6, ALogP 6.84, HBA 5, HBD 1, PSA 74.22, QED 0.28
Compound (SMILES): CC(=O)N1CCN(S(=O)(=O)c2ccc(OCc3cccnc3C)cc2)[C@@H](C(=O)NO)[C@@H]1C
InChIKey: HEJQAFMDGAOYSZ-MGPUTAFESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of matrix metalloprotease-1.
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 462.53, ALogP 1.08, HBA 7, HBD 2, PSA 129.14, QED 0.49
Compound (SMILES): Cc1ccccc1COc1ccc(S(=O)(=O)N2CCN(C(=O)NC(C)C)[C@@H](C)[C@@H]2C(=O)NO)cc1
InChIKey: GCDCQOTVUSLXRJ-PGRDOPGGSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of matrix metalloprotease-1.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 504.61, ALogP 2.26, HBA 6, HBD 3, PSA 128.28, QED 0.39
Compound (SMILES): CCCc1cc(Oc2ccc(Cl)cc2)ccc1OCCCOc1ccc2c(c1)OC(CC)(C(=O)O)CC2
InChIKey: WSUVCCOJPKQXFY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro potency of PPAR gene activation against human Peroxisome proliferator activated receptor alpha using chimeric Gal4-hPPAR transactivation assay (TA)
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 525.04, ALogP 7.49, HBA 5, HBD 1, PSA 74.22, QED 0.25
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@H](C(=O)c1c[nH]c2ccccc12)C(C)(C)C)[C@H](O)C(=O)NO
InChIKey: QVHQLFLTQMCYLJ-MDASCCDHSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease 7
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 417.51, ALogP 2.41, HBA 5, HBD 5, PSA 131.52, QED 0.26
Compound (SMILES): C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)c1c[nH]c2ccccc12)C(C)(C)C
InChIKey: AAPPTEGQHHRRCP-NJNPRVFISA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease 7
Measurement: IC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 441.57, ALogP 4.24, HBA 4, HBD 4, PSA 111.29, QED 0.19
Compound (SMILES): CCCCOc1cccc2c1C13CCN(CC4CC4)[C@H](C2)[C@]1(OC)CCC(=O)C3
InChIKey: ONTSMVMHZIYPME-HADLQSQHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Concentration necessary to produce 50% of the Emax value, i.e. to stimulate [35S]GTP-gamma-S, binding to recombinant human Opioid receptor kappa 1 expressed in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.56, ALogP 4.28, HBA 4, HBD 0, PSA 38.77, QED 0.64
Compound (SMILES): O=C1CC[C@@]2(OCCCc3ccccc3)[C@H]3Cc4cccc(O)c4C2(CCN3CC2CC2)C1
InChIKey: IWZLUXJMEHSPFL-OIKXHLBWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Concentration necessary to produce 50% of the Emax value, i.e. to stimulate [35S]GTP-gamma-S, binding to recombinant human Opioid receptor mu 1 expressed in CHO cells
Measurement: EC50 = 3.47 nM (pChEMBL 8.460000038146973)
Descriptors: MW 445.6, ALogP 4.81, HBA 4, HBD 1, PSA 49.77, QED 0.62
Compound (SMILES): CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC
InChIKey: MHFRGQHAERHWKZ-HHHXNRCGSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 523.74, ALogP 6.49, HBA 6, HBD 0, PSA 77.05, QED 0.07
Compound (SMILES): CC1(C(=O)O)CCc2ccc(OCCCOc3ccc(Oc4ccccc4)cc3Cl)cc2O1
InChIKey: LNHVXGYUBBGCLW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro potency of PPAR gene activation against human Peroxisome proliferator activated receptor alpha using chimeric Gal4-hPPAR transactivation assay (TA)
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 468.93, ALogP 6.15, HBA 5, HBD 1, PSA 74.22, QED 0.38
Compound (SMILES): CCC1(C(=O)O)CCc2ccc(OCCCOc3ccc(Oc4ccccc4)cc3Cl)cc2O1
InChIKey: XRGYPAWUPAPTQZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro potency of PPAR gene activation against human Peroxisome proliferator activated receptor alpha using chimeric Gal4-hPPAR transactivation assay (TA)
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 482.96, ALogP 6.54, HBA 5, HBD 1, PSA 74.22, QED 0.33
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc2c(c1)CCC(C(=O)O)O2
InChIKey: DISPMSFQNOPWJO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro potency of PPAR gene activation against human PPAR gamma receptor using chimeric Gal4-hPPAR transactivation assay (TA)
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 462.54, ALogP 6.06, HBA 5, HBD 1, PSA 74.22, QED 0.35
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCCOc1ccc2c(c1)CCC(C(=O)O)O2
InChIKey: GUMUZBIUUNEBAM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro potency of PPAR gene activation against human PPAR gamma receptor using chimeric Gal4-hPPAR transactivation assay (TA)
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 476.57, ALogP 6.45, HBA 5, HBD 1, PSA 74.22, QED 0.3
Compound (SMILES): CCOC(=O)c1cc(=O)c(O)c(C(=O)O)o1
InChIKey: MEUFIPDIZUSGJE-UHFFFAOYSA-N
Target: Hepatitis C virus NS5B RNA-dependent RNA polymerase (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q8JXU8
Assay: Inhibition of Hepatitis C virus NS5B polymerase
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 228.16, ALogP 0.22, HBA 6, HBD 2, PSA 114.04, QED 0.71
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc2c(c1)CCC(C)(C(=O)O)O2
InChIKey: ZCMGKKCGIMLNEL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro potency of PPAR gene activation against human PPAR gamma receptor using chimeric Gal4-hPPAR transactivation assay (TA)
Measurement: EC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 476.57, ALogP 6.45, HBA 5, HBD 1, PSA 74.22, QED 0.32
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1
InChIKey: XXPXQEQOAZMUDD-HOTGVXAUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [3H]SP1-7 from NK1 receptor in Sprague-Dawley rat spinal cord membrane
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 311.38, ALogP 0.77, HBA 3, HBD 3, PSA 98.21, QED 0.7
Compound (SMILES): C=CCc1ccc(OC)c(OC)c1
InChIKey: ZYEMGPIYFIJGTP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of GAL4-fused PPARbeta LBD expressed in HepG2 cells after 20 hrs by luminescence assay
Measurement: EC50 = 50600 nM (pChEMBL 4.300000190734863)
Descriptors: MW 178.23, ALogP 2.43, HBA 2, HBD 0, PSA 18.46, QED 0.66
Compound (SMILES): CCCN(CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)c(F)c1)S(=O)(=O)CCCC(F)(F)F
InChIKey: BMNFTWGABWKVKN-VANUSSGQSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding assay performed using human Endothelin A receptor (hETA) expressed in chinese hamster ovary cells(CHO).
Measurement: IC50 = 0.055 nM (pChEMBL 10.260000228881836)
Descriptors: MW 618.65, ALogP 4.79, HBA 7, HBD 1, PSA 105.61, QED 0.32
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC
InChIKey: NZHGWWWHIYHZNX-CSKARUKUSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 327.34, ALogP 3.05, HBA 4, HBD 2, PSA 84.86, QED 0.8
Compound (SMILES): C/C(=N\OCC(O)CNC(C)(C)C)C1CC1
InChIKey: IYQDIWRBEQWANY-NTEUORMPSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro inhibitory activity against beta-1 adrenergic receptor determined as pA2 in guinea pig atria
Measurement: Kd = 10.47 nM (pChEMBL 7.980000019073486)
Descriptors: MW 228.34, ALogP 1.54, HBA 4, HBD 2, PSA 53.85, QED 0.54
Compound (SMILES): COc1ccc(/C=C/C(=O)O)cc1OC
InChIKey: HJBWJAPEBGSQPR-GQCTYLIASA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 208.21, ALogP 1.8, HBA 3, HBD 1, PSA 55.76, QED 0.77
Compound (SMILES): COc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CCC2)cc1
InChIKey: RAUHMMADXJJVRP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 by enzyme immunoassay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 328.43, ALogP 4.19, HBA 3, HBD 0, PSA 43.37, QED 0.84
Compound (SMILES): COc1cccc2c1CCCC2CCCN1CCN(c2ccccn2)CC1
InChIKey: KKPMYWNQZNRGIK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 in rat striatal membranes
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 365.52, ALogP 4.11, HBA 4, HBD 0, PSA 28.6, QED 0.77
Compound (SMILES): COc1ccccc1N1CCN(CCNC2CCCc3c(OC)cccc32)CC1
InChIKey: FVDGLILSFMGSJG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was evaluated for their affinity against Dopamine receptor D2 by displacing [3H]spiperone in rat striatal membrane
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 395.55, ALogP 3.49, HBA 5, HBD 1, PSA 36.97, QED 0.78
Compound (SMILES): COc1cccc2c1CCCC2CCCN1CCN(c2ccccc2)CC1
InChIKey: JGCUFOXBUYJGBX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity measured on serotonin 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand.
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 364.53, ALogP 4.72, HBA 3, HBD 0, PSA 15.71, QED 0.74
Compound (SMILES): N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1OCC(=O)NC1CC1)C1CCCCC1
InChIKey: QTRLBFOGRYRBHO-NZQKXSOJSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Binding affinity was evaluated on serine protease Chymotrypsinogen
Measurement: Ki = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 491.03, ALogP 2.51, HBA 5, HBD 3, PSA 113.76, QED 0.49
Compound (SMILES): CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)SCCCS1
InChIKey: SHDDOFYLDUCUGX-NHCUHLMSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 446.72, ALogP 8, HBA 4, HBD 1, PSA 29.46, QED 0.35
Compound (SMILES): CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)Sc2ccccc2S1
InChIKey: ANYRPLTZNUMLQT-FGZHOGPDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 480.74, ALogP 9.02, HBA 4, HBD 1, PSA 29.46, QED 0.33
Compound (SMILES): CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)OCCO1
InChIKey: QPWFAMUJAQBGOG-WOJBJXKFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 400.56, ALogP 6.17, HBA 4, HBD 1, PSA 47.92, QED 0.46
Compound (SMILES): CCCCS(=O)(=O)N(CCC)CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)c(F)c1
InChIKey: SISHUQWGICPIJE-ZFWHIUCFSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Ability to block the ET-1-induced hydrolysis of inositol phosphate in Endothelin A receptor of MMQ cells.
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 564.68, ALogP 4.25, HBA 7, HBD 1, PSA 105.61, QED 0.39
Compound (SMILES): CCCCCCC(NC(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC
InChIKey: MXDAOEAHZKUMCQ-PMCHYTPCSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Bos taurus
UniProt: P00767
Assay: In vitro inhibition of bovine alpha chymotrypsin.
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 505.66, ALogP 4.94, HBA 5, HBD 2, PSA 108.29, QED 0.28
Compound (SMILES): CC(C)(C(=O)OC(=O)C(C)(C)C(CCc1ccccc1)NC(=O)c1ccc(C#N)cc1)C(CCc1ccccc1)NC(=O)c1ccc(C#N)cc1
InChIKey: HQNCLEFIYXURJH-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against porcine pancreatic trypsin (TRP)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 682.82, ALogP 6.71, HBA 7, HBD 2, PSA 149.15, QED 0.11
Compound (SMILES): CCCCCS(=O)(=O)N(CCC)CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)c(F)c1
InChIKey: JVWVTPZZEHLARL-OFEZKSIWSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity at human ETB receptor transfected in CHO cell membrane assessed as inhibition of phosphatidylinositol hydrolysis by myo-[3H]inositol radioactivity based assay
Measurement: IC50 = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 578.7, ALogP 4.64, HBA 7, HBD 1, PSA 105.61, QED 0.32
Compound (SMILES): CCCCCCC(NC(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC
InChIKey: JSDNXNIANIQEHY-SKCDSABHSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Compound was evaluated for inactivation of bovine alpha-Chymotrypsin Kinetic constant(Ki)
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 491.63, ALogP 4.55, HBA 5, HBD 2, PSA 108.29, QED 0.32
Compound (SMILES): CCCCCCC(NC(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)C
InChIKey: YELJXTHRNWGABT-QBHOUYDASA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Compound was tested by chromogenic assay for the inhibition of serine proteases like Porcine Elastase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 519.69, ALogP 5.33, HBA 5, HBD 2, PSA 108.29, QED 0.26
Compound (SMILES): CCCCCCC(NC(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCCC
InChIKey: PNWNVISGMUONQD-QBHOUYDASA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Compound was tested by chromogenic assay for the inhibition of serine proteases like Porcine Elastase
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 519.69, ALogP 5.33, HBA 5, HBD 2, PSA 108.29, QED 0.24
Compound (SMILES): CCCN(CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)c(F)c1)S(=O)(=O)CCCCl
InChIKey: IPZKGERDMRMXJO-VANUSSGQSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Ability to block the ET-1-induced hydrolysis of inositol phosphate in Endothelin A receptor of MMQ cells.
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 585.09, ALogP 4.08, HBA 7, HBD 1, PSA 105.61, QED 0.35
Compound (SMILES): CCCCCCCCOc1ccc2[nH]cc(CCN)c2c1
InChIKey: LTTOQYQUAVKRPY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro affinity human cloned 5-hydroxytryptamine 1D receptor alpha by [3H]5-HT displacement.
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 288.43, ALogP 4.41, HBA 2, HBD 2, PSA 51.04, QED 0.64
Compound (SMILES): CCCCCCS(=O)(=O)N(CCC)CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)c(F)c1
InChIKey: WELUHUKTVXHVBY-ZPJFYFFZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding assay performed using human Endothelin A receptor (hETA) expressed in chinese hamster ovary cells(CHO).
Measurement: IC50 = 0.077 nM (pChEMBL 10.109999656677246)
Descriptors: MW 592.73, ALogP 5.03, HBA 7, HBD 1, PSA 105.61, QED 0.29
Compound (SMILES): CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)CCCC1
InChIKey: FONCHEGPDSYFCG-FGZHOGPDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 0.4467 nM (pChEMBL 9.350000381469727)
Descriptors: MW 396.62, ALogP 7.79, HBA 2, HBD 1, PSA 29.46, QED 0.39
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C3SCCS3)cc1OC2(C)C
InChIKey: VJHJNJPPFIIKQZ-ZIAGYGMSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 348.53, ALogP 5.48, HBA 4, HBD 1, PSA 29.46, QED 0.68
Compound (SMILES): CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)SC(C)C(C)S1
InChIKey: DJOOJRWGFDDSJS-YKRCATHFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 460.75, ALogP 8.38, HBA 4, HBD 1, PSA 29.46, QED 0.34
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Nc3ccc4c(c3)C(C3CCCC3)=NCC4)ccc2c1
InChIKey: YWZCPTFDCKPYIP-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity towards human plasmin.
Measurement: Ki = 765 nM (pChEMBL 6.119999885559082)
Descriptors: MW 410.52, ALogP 4.91, HBA 3, HBD 3, PSA 91.33, QED 0.42
Compound (SMILES): CCC1=CC2Cc3nc4cc(C)ccc4c(N)c3C(C1)C2
InChIKey: FWOPZBFHVIAVRG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of acetylcholinesterase (AChE)activity in bovine erythrocytes
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 278.4, ALogP 4.51, HBA 2, HBD 1, PSA 38.91, QED 0.78
Compound (SMILES): Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](O)c3ccccc3)[C@H]2SC1
InChIKey: OLVCFLKTBJRLHI-AXAPSJFSSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 462.51, ALogP -0.23, HBA 10, HBD 3, PSA 150.54, QED 0.37
Compound (SMILES): CCS(=O)(=O)Nc1cccc2c1CCCC2c1c[nH]c(C)n1
InChIKey: KARRRKRAFOPOBM-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: In vitro binding affinity towards alpha-1D adrenergic receptor of rat clone in radioligand binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 319.43, ALogP 2.95, HBA 3, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): CCS(=O)(=O)Nc1ccc2c(c1)C(c1c[nH]cn1)CCC2
InChIKey: BBMAPNYYKCUOGH-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19328
Assay: In vitro binding affinity towards alpha-2B adrenergic receptor of rat neonatal lung in radioligand binding assay
Measurement: Ki = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 305.4, ALogP 2.64, HBA 3, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): CC(C)CC1NCCc2ccc(NC(=O)c3ccc4cc(C(=N)N)ccc4c3)cc21
InChIKey: GQMKJIVMMQHGLX-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity towards human plasmin.
Measurement: Ki = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 400.53, ALogP 4.61, HBA 3, HBD 4, PSA 91, QED 0.37
Compound (SMILES): C[C@@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(Br)cc2)CS1
InChIKey: WOIMZSMDPIJLFO-GFCCVEGCSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: In Vitro inhibitory activity against the catalytic domain of the matrix metalloprotease-12
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 481.4, ALogP 2.74, HBA 6, HBD 2, PSA 99.99, QED 0.69
Compound (SMILES): Cn1cncc1C1CCCc2c(NS(C)(=O)=O)cccc21
InChIKey: PQVVWVQIVVAYBK-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity towards alpha-1B adrenergic receptor of hamster clone in radioligand binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 305.4, ALogP 2.26, HBA 4, HBD 1, PSA 63.99, QED 0.95
Compound (SMILES): Cn1cnc(C2CCCc3c(NS(C)(=O)=O)cccc32)c1
InChIKey: LYWFNHZAKZKEFI-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to Rattus norvegicus (rat) alpha1D adrenoreceptor by radioligand displacement assay
Measurement: Ki = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 305.4, ALogP 2.26, HBA 4, HBD 1, PSA 63.99, QED 0.95
Compound (SMILES): CC(C)(NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(Cl)cc2)CS1
InChIKey: JJTWETADXAELLS-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: In Vitro inhibitory activity against the catalytic domain of the matrix metalloprotease-12
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 450.97, ALogP 3.02, HBA 6, HBD 2, PSA 99.99, QED 0.73
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(Cl)cc2)CS1
InChIKey: JOKZNFFZUNYVMR-SFHVURJKSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In Vitro inhibitory activity against the catalytic domain of the matrix metalloprotease-13
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 465, ALogP 3.27, HBA 6, HBD 2, PSA 99.99, QED 0.68
Compound (SMILES): Cc1ccc(C2=NN=C(NC(=O)[C@H](C)NS(=O)(=O)c3ccccc3)SC2)cc1
InChIKey: PDKBAEDNMKVROV-AWEZNQCLSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In Vitro inhibitory activity against the catalytic domain of the matrix metalloprotease-13
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 416.53, ALogP 2.29, HBA 6, HBD 2, PSA 99.99, QED 0.78
Compound (SMILES): CC(C)Oc1cc(NC(=O)c2ccc3cc(C(=N)N)ccc3c2)cc(OC2CCCC2)c1
InChIKey: GKFHRQMCFNIZHA-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity towards human plasmin.
Measurement: Ki = 966 nM (pChEMBL 6.010000228881836)
Descriptors: MW 431.54, ALogP 5.48, HBA 4, HBD 3, PSA 97.43, QED 0.34
Compound (SMILES): CC(C)Oc1cc(NC(=O)c2ccc3cc(C(=N)N)ccc3c2)cc(OC(C)C)c1
InChIKey: DXFJLEXWZBCHSJ-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity towards human plasmin.
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 405.5, ALogP 4.95, HBA 4, HBD 3, PSA 97.43, QED 0.38
Compound (SMILES): COc1cc(NC(=O)c2ccc3cc(C(=N)N)ccc3c2)cc(OC)c1
InChIKey: YXHVOZMIQPUFGH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human plasma thrombin using pyroGlu-Pro-Arg-p-NA.HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 > 62000 nM (pChEMBL 4.208000183105469)
Descriptors: MW 349.39, ALogP 3.39, HBA 4, HBD 3, PSA 97.43, QED 0.49
Compound (SMILES): CC1=CC2Cc3nc4ccccc4c(N)c3C(C1)C2
InChIKey: NQPUWKFWGHITSP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase (BChE) activity in human serum
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 250.34, ALogP 3.81, HBA 2, HBD 1, PSA 38.91, QED 0.72
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccccc3)c2)[nH]1
InChIKey: KFULDVUYUMOVAX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin)
Measurement: IC50 > 149 nM (pChEMBL 6.827000141143799)
Descriptors: MW 376.46, ALogP 5.74, HBA 4, HBD 2, PSA 53.6, QED 0.44
Compound (SMILES): CC1=C[C@@H]2Cc3nc4cc(F)ccc4c(N)c3[C@H](C1)C2
InChIKey: CPGLYAIYMGVIIO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Antagonist activity at Acetylcholinesterase in Sprague-Dawley rat phrenic nerve-hemidiaphragm assessed as reversal of d-tubocurarine induced neuromuscular blockade after 15 mins
Measurement: IC50 = 48.6 nM (pChEMBL 7.309999942779541)
Descriptors: MW 268.33, ALogP 3.95, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(C#N)cc2)CS1
InChIKey: IIABJCHWKFZJBK-ZDUSSCGKSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: In Vitro inhibitory activity against the catalytic domain of the matrix metalloprotease-12
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 427.51, ALogP 1.85, HBA 7, HBD 2, PSA 123.78, QED 0.75
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(Br)cc2)CS1
InChIKey: WOIMZSMDPIJLFO-LBPRGKRZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In Vitro inhibitory activity against the catalytic domain of the matrix metalloprotease-13
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 481.4, ALogP 2.74, HBA 6, HBD 2, PSA 99.99, QED 0.69
Compound (SMILES): Cc1cccc(Nc2ccncc2S(=O)(=O)NC(=O)NC(C)C)c1
InChIKey: NGBFQHCMQULJNZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.43, ALogP 2.53, HBA 5, HBD 3, PSA 100.19, QED 0.77
Compound (SMILES): CCC1=CC2Cc3nc4ccccc4c(N)c3C(C1)C2
InChIKey: RNTAEWUQJLKDIO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of acetylcholinesterase (AChE)activity in bovine erythrocytes
Measurement: IC50 = 38.5 nM (pChEMBL 7.420000076293945)
Descriptors: MW 264.37, ALogP 4.2, HBA 2, HBD 1, PSA 38.91, QED 0.78
Compound (SMILES): C=C1OC(=O)C(C(=O)CCCCCCCCCCCCCCC)=C1O
InChIKey: AHTDOSYUWQFCFI-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of full length 6-His-N-terminal tagged human LMW-PTP expressed in Escherichia coli BL21 (DE3) cells assessed as pNP formation using pNPP as substrate incubated for 15 mins prior to substrate addition by plate reader analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 350.5, ALogP 5.92, HBA 4, HBD 1, PSA 63.6, QED 0.23
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Nc3ccc4c(c3)C(C3CCCC3)NCC4)ccc2c1
InChIKey: KORAEYDOYHOKIN-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity towards human plasmin.
Measurement: Ki = 833 nM (pChEMBL 6.079999923706055)
Descriptors: MW 412.54, ALogP 4.75, HBA 3, HBD 4, PSA 91, QED 0.37
Compound (SMILES): CCS(=O)(=O)Nc1cccc2c1CCC2c1c[nH]cn1
InChIKey: PIXGULLHGNRWSP-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: In vitro binding affinity towards alpha-2A adrenergic receptor of human clone in radioligand binding assay
Measurement: Ki = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 291.38, ALogP 2.25, HBA 3, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): CCS(=O)(=O)Nc1cccc(Cc2c[nH]cn2)c1C
InChIKey: HZHOPJIZCQDHMZ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity towards alpha-1B adrenergic receptor of hamster clone in radioligand binding assay
Measurement: Ki = 8128.31 nM (pChEMBL 5.090000152587891)
Descriptors: MW 279.37, ALogP 2.07, HBA 3, HBD 2, PSA 74.85, QED 0.88
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC(C)=O)c2c(c1)OC(C)(C)c1ccc(C(=O)O)cc1-2
InChIKey: OZYPBNOVYCOQTG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Effective concentration for inhibition of human Cannabinoid receptor 2-mediated adenylyl cyclase using African green monkey (COS-7) cells transfected with the cDNA of human CB2 receptor
Measurement: EC50 = 39.3 nM (pChEMBL 7.409999847412109)
Descriptors: MW 438.56, ALogP 6.85, HBA 4, HBD 1, PSA 72.83, QED 0.28
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)c1ccc(C(=O)O)cc1-2
InChIKey: COQODEDNXXUZIM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Effective concentration for inhibition of human Cannabinoid receptor 2-mediated adenylyl cyclase using African green monkey (COS-7) cells transfected with the cDNA of human CB2 receptor
Measurement: EC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 396.53, ALogP 6.63, HBA 3, HBD 2, PSA 66.76, QED 0.52
Compound (SMILES): CCS(=O)(=O)Nc1cccc(Cc2c[nH]cn2)c1
InChIKey: ROUIPNDCVDWYEH-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Antagonistic activity against Alpha-1B adrenergic receptor determined using phenylephrine challenge in rat spleen isolated tissues.
Measurement: Kd = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 265.34, ALogP 1.76, HBA 3, HBD 2, PSA 74.85, QED 0.86
Compound (SMILES): CN1CCc2cc(Br)c(O)cc2C(c2ccccc2)C1
InChIKey: XFTVOHWWEQGXLS-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from dopamine D5 receptor (unknown origin)
Measurement: Ki = 1.75 nM (pChEMBL 8.760000228881836)
Descriptors: MW 332.24, ALogP 3.77, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CCCN(CCc1ccccc1)C1CCc2c(O)cccc2C1
InChIKey: DEYFWGXTPWNADC-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D4.2 of CHO K-1 cells.
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 309.45, ALogP 4.2, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CS(=O)(=O)Nc1cccc2c1CCCC2c1c[nH]cn1
InChIKey: FTWWLMPVXHMPNP-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: In vitro binding affinity towards alpha-1D adrenergic receptor of rat clone in radioligand binding assay
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 291.38, ALogP 2.25, HBA 3, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=CC21
InChIKey: MTNZVBITSPXYGO-GFOWMXPYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Effective concentration for inhibition of human Cannabinoid receptor 2-mediated adenylyl cyclase using African green monkey (COS-7) cells transfected with the cDNA of human CB2 receptor
Measurement: EC50 = 1.01 nM (pChEMBL 9)
Descriptors: MW 370.58, ALogP 7.25, HBA 2, HBD 1, PSA 29.46, QED 0.42
Compound (SMILES): COc1cc2c(cc1/C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC2(C)C
InChIKey: UPVFFMLTSPBEBW-TWHHPHDDSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Inhibition of [3H]ATRA binding to Retinoic acid receptor RAR beta
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 368.52, ALogP 6.03, HBA 2, HBD 1, PSA 46.53, QED 0.51
Compound (SMILES): Nc1cccc2c1CCCC2c1c[nH]cn1
InChIKey: YBZJNASHMOQSEV-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity towards alpha-1B adrenergic receptor of hamster clone in radioligand binding assay
Measurement: Ki = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 213.28, ALogP 2.46, HBA 2, HBD 2, PSA 54.7, QED 0.71
Compound (SMILES): CC(C)C1NCCc2ccc(NC(=O)c3ccc4cc(C(=N)N)ccc4c3)cc21
InChIKey: DARQQJKHXPXSRO-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity towards human plasmin.
Measurement: Ki = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 386.5, ALogP 4.22, HBA 3, HBD 4, PSA 91, QED 0.4
Compound (SMILES): CC(C)C1=NCCc2ccc(NC(=O)c3ccc4cc(C(=N)N)ccc4c3)cc21
InChIKey: XRHANBWAKSYPEN-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity towards human plasmin.
Measurement: Ki = 768 nM (pChEMBL 6.119999885559082)
Descriptors: MW 384.48, ALogP 4.38, HBA 3, HBD 3, PSA 91.33, QED 0.46