lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O
InChIKey: XIEWFECSPPTVQN-YXRHCLBHSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Agonist activity at rat AT1aR expressed in HEK293 cells incubated for 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 926.09, ALogP -2.12, HBA 12, HBD 12, PSA 357.55, QED 0.03
Compound (SMILES): CCCCS(=O)(=O)N[C@@H](CNC(=O)c1cc2cc(CCC3CCNCC3)sc2s1)C(=O)O
InChIKey: SRLJDTUHNPUPHU-KRWDZBQOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of L-762,745 from Fibrinogen Receptor of human platelets by flow cytometry
Measurement: Kd = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 501.7, ALogP 2.8, HBA 7, HBD 4, PSA 124.6, QED 0.35
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)C(C)C)C(=O)O
InChIKey: NFWQZSLSBTWRGP-URQAAJBBSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Agonist activity at rat AT1aR expressed in HEK293 cells incubated for 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 954.14, ALogP -1.48, HBA 12, HBD 12, PSA 357.55, QED 0.03
Compound (SMILES): CCCCCCCCCCCCCCCCC(C(=O)O)C(O)(CC(=O)O)C(=O)O
InChIKey: HZLCGUXUOFWCCN-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured soluble pig heart MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by malachite green dye based spectrometric analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 416.56, ALogP 4.85, HBA 4, HBD 4, PSA 132.13, QED 0.21
Compound (SMILES): CS(=O)(=O)N[C@@H](CNC(=O)c1cc2cc(CCC3CCNCC3)sc2s1)C(=O)O
InChIKey: HGYIWRMPHPLVET-AWEZNQCLSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of L-762,745 from Fibrinogen Receptor of human platelets by flow cytometry
Measurement: Kd = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 459.62, ALogP 1.63, HBA 7, HBD 4, PSA 124.6, QED 0.45
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3ccccc3)CC2)CC1)C1CCCCC1
InChIKey: XOMRUHWGUJNGLC-AFARHQOCSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace radioligand [3H]spiperone from human dopamine D3 receptor transfected chinese hamster ovary cell membranes.
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 397.61, ALogP 4.45, HBA 3, HBD 1, PSA 35.58, QED 0.77
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc(Br)c(c1)CN1CCC(NCc3cncn3C2)C1=O
InChIKey: OUQYWOOMZNKZCC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human Cytochrome P450 3A4 by macrocycles
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 478.35, ALogP 3.56, HBA 6, HBD 1, PSA 83.18, QED 0.53
Compound (SMILES): CCC(Cc1ccccc1)c1cc(O)c(C(c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C2CC2)c(=O)o1
InChIKey: AJPKIPJBVMYDNN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease.
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 533.65, ALogP 5.16, HBA 7, HBD 2, PSA 114.43, QED 0.29
Compound (SMILES): c1cc(CCCc2c[nH]cn2)ccn1
InChIKey: UKKROAMTGBMPKN-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in SK-N-MC cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 187.25, ALogP 1.98, HBA 2, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): c1ccc(CCCc2c[nH]cn2)nc1
InChIKey: ZHNFWWBRAOLLMM-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in SK-N-MC cells
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 187.25, ALogP 1.98, HBA 2, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): CCN(CC)Cc1ccc(/C=C/c2ccccc2C(=O)NC(Cc2ccccc2)C(N)=O)cc1
InChIKey: UABYWVBODUFLHL-VHEBQXMUSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of degradation of tyrosine kinase pp60src by Calpain 1 in human platelets
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 455.6, ALogP 4.53, HBA 3, HBD 2, PSA 75.43, QED 0.42
Compound (SMILES): CN(C)Cc1ccc(/C=C/c2ncccc2C(=O)NC(Cc2ccccc2)C(N)=O)cc1
InChIKey: OXQKFIHVHFGYRB-CCEZHUSRSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of degradation of tyrosine kinase pp60src by Calpain 1 in human platelets
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 428.54, ALogP 3.14, HBA 4, HBD 2, PSA 88.32, QED 0.55
Compound (SMILES): CCCCCCCCCOc1ccc(OC)c(Cc2cnc(N)nc2N)c1
InChIKey: XLOSXPIJNUVWSC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibition of partially purified dihydrofolate reductase (DHFR) from Mycobacterium avium (Ma)
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 372.51, ALogP 4.37, HBA 6, HBD 2, PSA 96.28, QED 0.54
Compound (SMILES): NC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1/C=C/c1cccc2ccccc12
InChIKey: AODZHARIGFCGAC-ISLYRVAYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of degradation of tyrosine kinase pp60src by Calpain 1 in human platelets
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 420.51, ALogP 4.84, HBA 2, HBD 2, PSA 72.19, QED 0.42
Compound (SMILES): CCCCC(NC(=O)c1ccccc1/C=C/c1ccc(CN(C)C)cc1)C(N)=O
InChIKey: PVEWYPRSIGWUAA-FOCLMDBBSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of degradation of tyrosine kinase pp60src by Calpain 1 in human platelets
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 393.53, ALogP 3.69, HBA 3, HBD 2, PSA 75.43, QED 0.6
Compound (SMILES): COc1ccc(Cl)cc1N1CCN(CCCNc2c(C(C)=O)c(C)nn(C)c2=O)CC1
InChIKey: LPHRVZPLNGRXOZ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity towards human cloned alpha-1D-adrenoceptor using [3H]prazosin as radioligand
Measurement: Ki = 5.34 nM (pChEMBL 8.270000457763672)
Descriptors: MW 447.97, ALogP 2.58, HBA 8, HBD 1, PSA 79.7, QED 0.49
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCN([C@@H](Cc3ccccc3)c3ccc(C(F)(F)F)cc3)[C@@H](C)C2)CC1
InChIKey: IOAZQBRQOPSGMR-IADCTJSHSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonistic activity against Muscarinic acetylcholine receptor M2
Measurement: Ki > 5700 nM (pChEMBL 5.24399995803833)
Descriptors: MW 579.71, ALogP 6.1, HBA 5, HBD 0, PSA 52.57, QED 0.35
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCN([C@@H](CC3CC3)c3ccc(C(F)(F)F)cc3)[C@@H](C)C2)CC1
InChIKey: JBVORPHTFJNKFO-FNZWTVRRSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonistic activity against Muscarinic acetylcholine receptor M2
Measurement: Ki = 3512 nM (pChEMBL 5.449999809265137)
Descriptors: MW 543.68, ALogP 5.65, HBA 5, HBD 0, PSA 52.57, QED 0.47
Compound (SMILES): O=C(CCc1ccc(O)c(O)c1)NCCCNCCCCNCCCNC(=O)CCc1ccc(O)c(O)c1
InChIKey: IOLDDENZPBFBHV-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Crithidia fasciculata
UniProt: P39040
Assay: Inhibition of Crithidia fasciculata trypanothione reductase-substrate complex
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 530.67, ALogP 2.05, HBA 8, HBD 8, PSA 163.18, QED 0.1
Compound (SMILES): COc1ccc(Cl)cc1N1CCN(CCNc2c(C(C)=O)c(-c3ccccc3)nn(C)c2=O)CC1
InChIKey: IOWGBMSSVZVFKH-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity towards human cloned alpha-1D-adrenoceptor using [3H]prazosin as radioligand
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 496.01, ALogP 3.55, HBA 8, HBD 1, PSA 79.7, QED 0.48
Compound (SMILES): CC(=O)c1c(-c2ccccc2)nn(C)c(=O)c1NCCN1CCN(c2ccccc2Cl)CC1
InChIKey: LZZIGVORZVSTNT-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity towards human cloned alpha-1D-adrenoceptor using [3H]prazosin as radioligand
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 465.99, ALogP 3.54, HBA 7, HBD 1, PSA 70.47, QED 0.54
Compound (SMILES): CC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C
InChIKey: BQIFXNSKBXZEIQ-CYFREDJKSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonistic activity against Muscarinic acetylcholine receptor M2
Measurement: Ki = 4750 nM (pChEMBL 5.320000171661377)
Descriptors: MW 517.64, ALogP 5.26, HBA 5, HBD 0, PSA 52.57, QED 0.54
Compound (SMILES): CCC(=O)c1c(-c2ccccc2)nn(C)c(=O)c1NCCN1CCN(c2ccccc2OC)CC1
InChIKey: WWXDGSCJMHTQQR-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity towards human cloned alpha-1D-adrenoceptor using [3H]prazosin as radioligand
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 475.59, ALogP 3.28, HBA 8, HBD 1, PSA 79.7, QED 0.48
Compound (SMILES): COc1ccc(Cl)cc1N1CCN(CCNc2cc(-c3ccccc3)nn(C)c2=O)CC1
InChIKey: BJGCUGXZSIBUBN-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity towards human cloned alpha-1D-adrenoceptor using [3H]prazosin as radioligand
Measurement: Ki = 1.07 nM (pChEMBL 8.970000267028809)
Descriptors: MW 453.97, ALogP 3.34, HBA 7, HBD 1, PSA 62.63, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(CCNc2cc(-c3ccccc3)nn(C)c2=O)CC1
InChIKey: CYGUSDVXGIEDMH-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity towards human cloned alpha-1D-adrenoceptor using [3H]prazosin as radioligand
Measurement: Ki = 11.78 nM (pChEMBL 7.929999828338623)
Descriptors: MW 419.53, ALogP 2.69, HBA 7, HBD 1, PSA 62.63, QED 0.64
Compound (SMILES): COc1ccc(Cl)cc1N1CCN(CCCCNc2c(C(C)=O)c(C)nn(C)c2=O)CC1
InChIKey: LQABNCQTZIOQJK-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity towards human cloned alpha-1D-adrenoceptor using [3H]prazosin as radioligand
Measurement: Ki = 5.96 nM (pChEMBL 8.220000267028809)
Descriptors: MW 461.99, ALogP 2.97, HBA 8, HBD 1, PSA 79.7, QED 0.45
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCN([C@@H](C)c3ccc(C(F)(F)F)cc3)[C@@H](C)C2)CC1
InChIKey: HMBFXHIQISYDKM-RXVVDRJESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of 0.1 nM of MIP-1beta induced migration of recombinant mouse pro-B cell line BA/F3 expressing human CCR5
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 503.61, ALogP 4.87, HBA 5, HBD 0, PSA 52.57, QED 0.6
Compound (SMILES): COC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C
InChIKey: CNPVJJQCETWNEU-CYFREDJKSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonistic activity against Muscarinic acetylcholine receptor M2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 533.64, ALogP 4.5, HBA 6, HBD 0, PSA 61.8, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2c(C(C)=O)c(-c3ccccc3)nn(C)c2=O)CC1
InChIKey: NAYUKRZMBPSGCB-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity towards human cloned alpha-1D-adrenoceptor using [3H]prazosin as radioligand
Measurement: Ki = 4.32 nM (pChEMBL 8.369999885559082)
Descriptors: MW 475.59, ALogP 3.28, HBA 8, HBD 1, PSA 79.7, QED 0.38
Compound (SMILES): CCC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)(Oc1ccccc1)C(=O)O
InChIKey: PWZALNZYZAMBJL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of PPARgamma agonist from human PPAR gamma receptor
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 471.55, ALogP 6.13, HBA 5, HBD 1, PSA 81.79, QED 0.28
Compound (SMILES): CC(C)C[C@@H](N)[C@@H](O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(N)=O
InChIKey: PDGQBIYMLALKTR-WHOHXGKFSA-N
Target: Xaa-Pro aminopeptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q99MA2
Assay: Activity against membrane bound rat aminopeptidase P
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 328.41, ALogP -1.3, HBA 5, HBD 4, PSA 138.75, QED 0.46
Compound (SMILES): CCCCOc1c(C(=O)c2c(F)cc(F)cc2F)c[nH]c2nncc1-2
InChIKey: HEFHQIBQGOCQAF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 349.31, ALogP 3.74, HBA 4, HBD 1, PSA 67.87, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2cc(-c3ccccc3)nn(C)c2=O)CC1
InChIKey: OKNLSDNUZNHITO-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity towards human cloned alpha-1D-adrenoceptor using [3H]prazosin as radioligand
Measurement: Ki = 11.79 nM (pChEMBL 7.929999828338623)
Descriptors: MW 433.56, ALogP 3.08, HBA 7, HBD 1, PSA 62.63, QED 0.55
Compound (SMILES): CCCCCOc1ccc(OC)c(Cc2cnc(N)nc2N)c1
InChIKey: QADNSFBOAKKJRW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibition of partially purified dihydrofolate reductase (DHFR) from Mycobacterium avium (Ma)
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 316.41, ALogP 2.81, HBA 6, HBD 2, PSA 96.28, QED 0.73
Compound (SMILES): N#Cc1ccc2cc1Oc1cccc(c1)-c1ccccc1N1CCC(NCc3cncn3C2)C1=O
InChIKey: BDXLTTUQHGMFEE-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of HDJ2 farnesylation in PSN-1 cells over 7 hr assay in the presence of 50% human serum.
Measurement: EC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 461.53, ALogP 4.47, HBA 6, HBD 1, PSA 83.18, QED 0.42
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NCc2ccc(Cl)cc2)cc1
InChIKey: NSLLGKWFCGNVBD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 338.82, ALogP 2.84, HBA 3, HBD 2, PSA 75.27, QED 0.9
Compound (SMILES): O=C1CC[C@@]2(Cc3ccccc3)c3ccc(O)cc3CC[C@@H]2C1
InChIKey: RMPXVMMQXKFIHM-UTKZUKDTSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human Androgen receptor
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 306.4, ALogP 4.19, HBA 2, HBD 1, PSA 37.3, QED 0.9
Compound (SMILES): Cc1oc(-c2cccs2)nc1CCOc1ccc(C[C@@](C)(Oc2ccccc2)C(=O)O)cc1
InChIKey: KWSPYUOBNIMILB-AREMUKBSSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of PPARgamma agonist from human PPAR gamma receptor
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 463.56, ALogP 5.8, HBA 6, HBD 1, PSA 81.79, QED 0.32
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(Cc3cccc(Cl)c3)C2=O)cc1
InChIKey: VYLMFRUDZGQCNT-QFIPXVFZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of HDJ2 farnesylation in PSN-1 cells over 7 hr assay
Measurement: EC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 419.92, ALogP 3.35, HBA 5, HBD 1, PSA 73.95, QED 0.64
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)c3ccc4cc(C(=O)O)ccc4c3)ccc21
InChIKey: RWYREGSYPCNZTL-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Apparent binding constant against Retinoic acid receptor gamma in HeLa cell GAl-4 transactivation assay
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 386.49, ALogP 6.12, HBA 2, HBD 1, PSA 54.37, QED 0.55
Compound (SMILES): C=C(c1ccc2c(c1)C(C)(C)CCC2(C)C)c1ccc2cc(C(=O)O)ccc2c1
InChIKey: RPYMHWFQSVJQFW-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Apparent binding constant against Retinoic acid receptor gamma in HeLa cell GAl-4 transactivation assay
Measurement: Kd = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 384.52, ALogP 6.95, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): CC#C[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(O)cc3CC[C@@H]2C1
InChIKey: WDSPVCXWXOIFRA-HUVFLSCGSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human Androgen receptor
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 346.47, ALogP 4.37, HBA 2, HBD 2, PSA 40.46, QED 0.79
Compound (SMILES): Oc1ccc2c(c1)CC[C@@H]1C[C@@](O)(C#CCl)CC[C@@]21Cc1ccccc1
InChIKey: CNOAOQSZNOTZLQ-OIBXWCBGSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human Androgen receptor
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 366.89, ALogP 4.55, HBA 2, HBD 2, PSA 40.46, QED 0.77
Compound (SMILES): COc1ccccc1N1CCN(c2c(C(C)=O)c(-c3ccccc3)nn(C)c2=O)CC1
InChIKey: JALWBCWMBMTPNJ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity towards human cloned alpha-1D-adrenoceptor using [3H]prazosin as radioligand
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 418.5, ALogP 2.99, HBA 7, HBD 0, PSA 67.67, QED 0.59
Compound (SMILES): Nc1nc(N)c2nc(-c3ccc(Cl)c(Cl)c3)[nH]c2n1
InChIKey: GZDRYQKQDXYCQK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacteria
UniProt: P0ABQ4
Assay: In vitro inhibition of Pneumocystis carinii (Pc) dihydrofolate reductase.
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 295.13, ALogP 2.49, HBA 5, HBD 3, PSA 106.5, QED 0.64
Compound (SMILES): CC(Sc1nc(SC(C)C(N)=O)c2cnn(-c3ccccc3)c2n1)C(N)=O
InChIKey: CGFRTQAGVQLSNN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membrane preparations using N6-[3H]cyclohexyladenosine as a radioligand
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 402.51, ALogP 1.75, HBA 8, HBD 2, PSA 129.78, QED 0.35
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3ccccc3)CC2)CC1)c1cccs1
InChIKey: CEJURZXMIYUTSE-MXVIHJGJSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: The binding affinity by measuring its ability to displace [3H]8-OH-DPAT radioligand in 5-hydroxytryptamine 1A receptor on rat hippocampal preparation
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 397.59, ALogP 4.25, HBA 4, HBD 1, PSA 35.58, QED 0.79
Compound (SMILES): O=C1C=C2CCc3cc(O)ccc3[C@]2(Cc2ccccc2)CC1
InChIKey: RTYKMFMHRRYCIK-NRFANRHFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human Androgen receptor
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 304.39, ALogP 4.11, HBA 2, HBD 1, PSA 37.3, QED 0.91
Compound (SMILES): c1ccc(CCc2c[nH]cn2)nc1
InChIKey: KZRQLGIMXSUKBW-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in SK-N-MC cells
Measurement: Ki = 12302.69 nM (pChEMBL 4.909999847412109)
Descriptors: MW 173.22, ALogP 1.59, HBA 2, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)C2CCCC[C@H]2C(=O)NO)cc1
InChIKey: BDCJZZXWIQJYLP-FIWHBWSRSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 418.52, ALogP 2.95, HBA 5, HBD 2, PSA 95.94, QED 0.53
Compound (SMILES): c1cncc(CCc2c[nH]cn2)c1
InChIKey: AUCZZMVMIXBWEJ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in SK-N-MC cells
Measurement: Ki = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 173.22, ALogP 1.59, HBA 2, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): c1cc(Cc2cnc[nH]2)ccn1
InChIKey: DFVSGZHJSIEEQQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human histamine H3 receptor expressed in CHO cells assessed as [35S]GTPgammaS binding
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 159.19, ALogP 1.4, HBA 2, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: YJLKYUMEUZAMMP-LFPYAGEDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was evaluated for binding affinity against delta opioid receptor of rat forebrain using [3H]-DPDPE as the radioligand using competition binding assays.
Measurement: Ki = 3.88 nM (pChEMBL 8.40999984741211)
Descriptors: MW 1603
Compound (SMILES): c1cncc(Cc2c[nH]cn2)c1
InChIKey: IQMRECYOUIKYGG-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4R receptor expressed in HEK293 cells at 10 uM after 1.5 hrs by liquid scintillation counting
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 159.19, ALogP 1.4, HBA 2, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NC(=O)OCc1ccccc1)C(=O)NC(CCCN=C(N)N)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: NVXNLVNWFQMECM-FYFZKTLJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 654.66, ALogP 2.63, HBA 9, HBD 6, PSA 216.69, QED 0.05
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: GYFYCGMUNLSJCM-XPKRSZDKSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 702.71, ALogP 4.12, HBA 9, HBD 7, PSA 214.19, QED 0.05
Compound (SMILES): CCOCCS(=O)(=O)N[C@@H](CNC(=O)c1cc2sc(CCC3CCNCC3)cc2s1)C(=O)O
InChIKey: SVHYTSHIZOYMFB-INIZCTEOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of L-762,745 from Fibrinogen Receptor of human platelets by flow cytometry
Measurement: Kd = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 517.7, ALogP 2.03, HBA 8, HBD 4, PSA 133.83, QED 0.3
Compound (SMILES): c1ccc(Cc2c[nH]cn2)nc1
InChIKey: YSOIYRCVNZBHGT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 159.19, ALogP 1.4, HBA 2, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): c1cc(CCc2c[nH]cn2)ccn1
InChIKey: JWBSRLPKZFKHSE-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in SK-N-MC cells
Measurement: Ki = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 173.22, ALogP 1.59, HBA 2, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): c1cncc(CCCc2c[nH]cn2)c1
InChIKey: USFDQTKOPQREEH-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in SK-N-MC cells
Measurement: Ki = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 187.25, ALogP 1.98, HBA 2, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): c1nc(CCCC2CCNCC2)c[nH]1
InChIKey: YPGRNKJNOSUCLY-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Inhibitory activity determined by the inhibition of cAMP- stimulated beta-galactosidase transcription in SK-N-MC cells expressing the human Histamine H4 receptor
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 193.29, ALogP 1.73, HBA 2, HBD 2, PSA 40.71, QED 0.76
Compound (SMILES): Cc1nc2nc(-c3ccccc3)[nH]c(N[C@H](CO)CC(C)C)c-2c1C
InChIKey: GSMWUWXMHHXWOW-INIZCTEOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibitory activity against binding of [3H]DPCPX to human A1 receptor (hA1) using competition binding assay
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 338.46, ALogP 4.01, HBA 4, HBD 3, PSA 73.83, QED 0.63
Compound (SMILES): CCCCCCCCOc1ccc(OC)c(Cc2cnc(N)nc2N)c1
InChIKey: ALACOZSEHQPASW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibition of partially purified dihydrofolate reductase (DHFR) from Mycobacterium avium (Ma)
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 358.49, ALogP 3.98, HBA 6, HBD 2, PSA 96.28, QED 0.59
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1cccnc1)C(=O)O)c1cc2cc(CCC3CCNCC3)sc2s1
InChIKey: QDIFCBMBPLLNGR-SFHVURJKSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human integrin alphavbeta3 (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 522.67, ALogP 2.45, HBA 8, HBD 4, PSA 137.49, QED 0.32
Compound (SMILES): CC(=O)NCCNc1[nH]c(-c2ccccc2)nc2nc(C)c(C)c1-2
InChIKey: RHBHHAJRAODTML-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibitory activity against binding of [3H]DPCPX to human A1 receptor (hA1) using competition binding assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 323.4, ALogP 2.74, HBA 4, HBD 3, PSA 82.7, QED 0.63
Compound (SMILES): Cc1[nH]c2nc(-c3ccccc3)nc(NCc3ccncc3)c2c1C
InChIKey: GSAIXPLBVQLLNN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibitory activity against binding of [3H]DPCPX to human A1 receptor (hA1) using competition binding assay
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 329.41, ALogP 4.25, HBA 4, HBD 2, PSA 66.49, QED 0.59
Compound (SMILES): Cc1[nH]c2nc(-c3ccccc3)nc(NCCN3CCNC3=O)c2c1C
InChIKey: KQKYOWHVYGWBHO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibitory activity against binding of [3H]DPCPX to human A1 receptor (hA1) using competition binding assay
Measurement: IC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 350.43, ALogP 2.68, HBA 4, HBD 3, PSA 85.94, QED 0.66
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1cccnc1)C(=O)O)c1cc2sc(CCC3CCNCC3)cc2s1
InChIKey: QJYMHIUQOMYZKT-KRWDZBQOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of L-762,745 from Fibrinogen Receptor of human platelets by flow cytometry
Measurement: Kd = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 522.67, ALogP 2.45, HBA 8, HBD 4, PSA 137.49, QED 0.32
Compound (SMILES): O=C(NC1Cc2ccccc2C2CCC[C@H](C(=O)O)N2C1=O)C(S)Cc1ccccc1
InChIKey: RIWRWPXUDHZKIO-WTLQVUHWSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Binding affinity of compound against rabbit lung angiotensin I-converting enzyme (ACE) was determined
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 438.55, ALogP 2.78, HBA 4, HBD 3, PSA 86.71, QED 0.63
Compound (SMILES): COc1ccccc1N1CCN(CCNc2c(C(C)=O)c(C)nn(C)c2=O)CC1
InChIKey: JTNOVHSABZCNCD-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity towards human cloned alpha-1D-adrenoceptor using [3H]prazosin as radioligand
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 399.5, ALogP 1.53, HBA 8, HBD 1, PSA 79.7, QED 0.71
Compound (SMILES): CCCCOc1c(C(=O)c2c(F)cc(C)cc2F)c[nH]c2nncc1-2
InChIKey: SCFMWQIQBVZOQR-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of GST-tagged CDK2/cyclin A2 (unknown origin) expressed in Escherichia coli using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 345.35, ALogP 3.91, HBA 4, HBD 1, PSA 67.87, QED 0.54
Compound (SMILES): COc1ccc(Cl)cc1N1CCN(CCCNc2cc(-c3ccccc3)nn(C)c2=O)CC1
InChIKey: ZVWUWJMYOLNCLM-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity towards human cloned alpha-1D-adrenoceptor using [3H]prazosin as radioligand
Measurement: Ki = 2.92 nM (pChEMBL 8.539999961853027)
Descriptors: MW 468, ALogP 3.73, HBA 7, HBD 1, PSA 62.63, QED 0.51
Compound (SMILES): OB(c1ccccc1)c1ccccc1
InChIKey: VIGVRXYWWFPORY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 transfected in HEK293 cells assessed as inhibition of Ca2+ influx after 5 mins by FLIPR assay
Measurement: IC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 182.03
Compound (SMILES): COc1ccc(/C=C/c2ccc(OC)cc2)cc1
InChIKey: CAWFCZIEFIQKRV-ONEGZZNKSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced increase of intracellular calcium level
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 240.3, ALogP 3.87, HBA 2, HBD 0, PSA 18.46, QED 0.76
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(C(C)(C)c2cc3cnccc3o2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2OC[C@H]1O
InChIKey: MUULRSITXOVVFK-WGAQAMEHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of cytochrome P450 3A4
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 697.88, ALogP 4.18, HBA 9, HBD 4, PSA 140.4, QED 0.18
Compound (SMILES): NCCCCCC(=O)O
InChIKey: SLXKOJJOQWFEFD-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 131.18, ALogP 0.59, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(C)(Oc2ccccc2)C(=O)O)cc1
InChIKey: JSTSZHVRXHMZQK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of PPARgamma agonist from human PPAR gamma receptor
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 457.53, ALogP 5.74, HBA 5, HBD 1, PSA 81.79, QED 0.33
Compound (SMILES): Cc1oc(C2CCCCC2)nc1CCOc1ccc(CC(C)(Oc2ccccc2)C(=O)O)cc1
InChIKey: OYRNUVYEOVJEPD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of PPARgamma agonist from human PPAR gamma receptor
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 463.57, ALogP 6.12, HBA 5, HBD 1, PSA 81.79, QED 0.39
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(OC(C)(Cc2ccccc2)C(=O)O)cc1
InChIKey: MOXCTWXWOVAJGJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of PPARgamma agonist from human PPAR gamma receptor
Measurement: IC50 = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 457.53, ALogP 5.74, HBA 5, HBD 1, PSA 81.79, QED 0.33
Compound (SMILES): COc1ccc2c(c1)CCC1=CC(=O)CC[C@]12Cc1ccccc1
InChIKey: CDXXFXPTTWOXBC-QFIPXVFZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human Androgen receptor
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 318.42, ALogP 4.41, HBA 2, HBD 0, PSA 26.3, QED 0.84
Compound (SMILES): O=C1C=C2CCc3cc(O)ccc3[C@@]2(Cc2ccccc2)CC1
InChIKey: RTYKMFMHRRYCIK-OAQYLSRUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human Androgen receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 304.39, ALogP 4.11, HBA 2, HBD 1, PSA 37.3, QED 0.91
Compound (SMILES): CC1(C)CCC(C)(C)c2cc([C@@H](O)c3ccc4cc(C(=O)O)ccc4c3)ccc21
InChIKey: AYAJZQYENGWICE-QHCPKHFHSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Apparent binding constant against Retinoic acid receptor gamma in HeLa cell GAl-4 transactivation assay
Measurement: Kd = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 388.51, ALogP 5.97, HBA 2, HBD 2, PSA 57.53, QED 0.58
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(Oc2ccccc2)C(=O)O)cc1
InChIKey: NFRWHMBVJBMWTH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of PPARgamma agonist from human PPAR gamma receptor
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 443.5, ALogP 5.35, HBA 5, HBD 1, PSA 81.79, QED 0.36
Compound (SMILES): Cc1oc(-c2cccc(-c3ccccc3)c2)nc1CCOc1ccc(CC(C)(Oc2ccccc2)C(=O)O)cc1
InChIKey: QUFDAJDYOPXGGD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of PPARgamma agonist from human PPAR gamma receptor
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 533.62, ALogP 7.4, HBA 5, HBD 1, PSA 81.79, QED 0.19
Compound (SMILES): Fc1ccc(N2CCN(CCC3OCCc4ccccc43)CC2)cc1
InChIKey: UKOCGOXTVCIACM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity of [3H]spiperone towards Dopamine receptor D3 in cloned mammalian receptor expressed in cultured cells or from rat whole brain.
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 340.44, ALogP 3.65, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): COc1ccc(N2CCN(CC[C@H]3OCCc4ccccc43)CC2)cc1
InChIKey: IAUNACXRZSWWJT-JOCHJYFZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity of [3H]spiperone towards Dopamine receptor D3 in cloned mammalian receptor expressed in cultured cells or from rat whole brain.
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 352.48, ALogP 3.52, HBA 4, HBD 0, PSA 24.94, QED 0.82
Compound (SMILES): Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CCOc1ccc(CC(C)(Oc2ccccc2)C(=O)O)cc1
InChIKey: BWQAEQBADOVIBT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of PPARgamma agonist from human PPAR gamma receptor
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 533.62, ALogP 7.4, HBA 5, HBD 1, PSA 81.79, QED 0.19
Compound (SMILES): CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
InChIKey: ZAKOWWREFLAJOT-CEFNRUSXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.75, ALogP 9.06, HBA 3, HBD 0, PSA 35.53, QED 0.21
Compound (SMILES): CC(C)(c1cc2cnccc2o1)N1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@H](C(=O)NCC(F)(F)F)C1
InChIKey: WMTSGCIMPPZQLI-LZVMDTAVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease from PI-resistant HIV-1 (strain Q-18C)
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 723.79, ALogP 3.95, HBA 9, HBD 4, PSA 140.4, QED 0.17
Compound (SMILES): N=C(Nc1ccccc1I)Nc1ccccc1I
InChIKey: SAPQZYMPGUOQOF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Tested in vitro for the concentration required to inhibit specific [3H]DTG radioligand binding to sigma receptor on guinea pig brain membrane
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 463.06, ALogP 4.35, HBA 1, HBD 3, PSA 47.91, QED 0.35
Compound (SMILES): O=C(O)[C@H]1CCCC2c3ccccc3C[C@@H](CS)C(=O)N21
InChIKey: VOBYAAOXHXIEJG-JDZGAICCSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Binding affinity of compound against rabbit lung angiotensin I-converting enzyme (ACE) was determined
Measurement: Ki > 7 nM (pChEMBL 8.154999732971191)
Descriptors: MW 305.4, ALogP 2.3, HBA 3, HBD 2, PSA 57.61, QED 0.82
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(O)c3ccc4cc(C(=O)O)ccc4c3)ccc21
InChIKey: AYAJZQYENGWICE-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Apparent binding constant against Retinoic acid receptor gamma in HeLa cell GAl-4 transactivation assay
Measurement: Kd = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 388.51, ALogP 5.97, HBA 2, HBD 2, PSA 57.53, QED 0.58
Compound (SMILES): CNC(=O)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)NC)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: LTVYROXJAPCACF-WZJLIZBTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 620.75, ALogP 3.79, HBA 5, HBD 4, PSA 122.21, QED 0.22
Compound (SMILES): COc1ccc2c(c1)CCC1=CC(=O)CC[C@@]12Cc1ccccc1
InChIKey: CDXXFXPTTWOXBC-JOCHJYFZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human Androgen receptor
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 318.42, ALogP 4.41, HBA 2, HBD 0, PSA 26.3, QED 0.84
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1
InChIKey: NCYCYZXNIZJOKI-OVSJKPMPSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 284.44, ALogP 5.72, HBA 1, HBD 0, PSA 17.07, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)NO)cc(OC)nc2OC)cc1
InChIKey: XFKRGURHEZYQDK-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 473.51, ALogP 2.62, HBA 8, HBD 2, PSA 127.29, QED 0.36
Compound (SMILES): O=C(c1cccc2ccccc12)c1cn(CCN2CCOCC2)c2ccc(O)cc12
InChIKey: VTWRVIWPNCLGLT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at N-terminal HA-tagged human CB2 receptor expressed in HEK293 cells transfected with YFP-Epac-RLuc assessed as decrease in forskolin-stimulated cAMP level by BRET assay
Measurement: EC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 400.48, ALogP 4.06, HBA 5, HBD 1, PSA 54.7, QED 0.51
Compound (SMILES): CC#C[C@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(Cc4ccc(C)cc4)C3=CC[C@@]21C
InChIKey: NSUUUQRFPXZFLI-HGIGOATPSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of radioligand from human Estrogen receptor alpha
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 414.59, ALogP 5.72, HBA 2, HBD 1, PSA 37.3, QED 0.5
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(/C(=N/NS(C)(=O)=O)c3ccc4cc(C(=O)O)ccc4c3)ccc21
InChIKey: AFXUXZQUPCCJSH-ZZIIXHQDSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Apparent binding constant against Retinoic acid receptor gamma in HeLa cell GAl-4 transactivation assay
Measurement: Kd = 4375 nM (pChEMBL 5.360000133514404)
Descriptors: MW 478.61, ALogP 5.19, HBA 4, HBD 2, PSA 95.83, QED 0.39
Compound (SMILES): COC(c1ccc2c(c1)C(C)(C)CCC2(C)C)c1ccc2cc(C(=O)O)ccc2c1
InChIKey: HPPASAIRMDHNEE-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Apparent binding constant against Retinoic acid receptor gamma in HeLa cell GAl-4 transactivation assay
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 402.53, ALogP 6.62, HBA 2, HBD 1, PSA 46.53, QED 0.53
Compound (SMILES): CN(C)c1ccc(-c2cn3cc(I)ccc3n2)cc1
InChIKey: GUJHUHNUHJMRII-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from beta amyloid in human AD cortical tissue
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 363.2, ALogP 3.67, HBA 3, HBD 0, PSA 20.54, QED 0.65
Compound (SMILES): Nc1nc2c(Cc3ccccc3)c[nH]c2c(=O)[nH]1
InChIKey: ZBEJFMQAPZKPCM-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) using inosine as substrate at a concentration of 10 uM.
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 240.27, ALogP 1.42, HBA 3, HBD 3, PSA 87.56, QED 0.63
Compound (SMILES): O=C(Nc1cc(Cl)cc2c1[nH]c1cnccc12)c1cccnc1
InChIKey: JZRMBDHPALEPDM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 in the presence of 20uM ATP
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 322.75, ALogP 4.02, HBA 3, HBD 2, PSA 70.67, QED 0.59
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(/C(=N\O)c3ccc4cc(C(=O)O)ccc4c3)ccc21
InChIKey: RNZIUDLOJHVHLZ-VYIQYICTSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Apparent binding constant against Retinoic acid receptor gamma in HeLa cell GAl-4 transactivation assay
Measurement: Kd = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 401.51, ALogP 6.11, HBA 3, HBD 2, PSA 69.89, QED 0.32
Compound (SMILES): Cc1ccc(NC(=N)Nc2ccc(C)cc2)cc1
InChIKey: FXQVBOJLSKRNLL-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Sodium channel block, determined by % block of [14C]guanidinium flux in CHO line expressing rat type IIA sodium channels derived from rat brain
Measurement: IC50 = 9210 nM (pChEMBL 5.039999961853027)
Descriptors: MW 239.32, ALogP 3.76, HBA 1, HBD 3, PSA 47.91, QED 0.55
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CN2CC[C@@](N)(Cc3ccccc3)C2=O)C1O.O=C(O)C(F)(F)F
InChIKey: NWOQIRFJPVZJGI-SQOFIBOVSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: The compound was tested in vitro for inhibitory activity against human trypsin
Measurement: IC50 = 1375 nM (pChEMBL 5.860000133514404)
Descriptors: MW 388.47, ALogP -1.05, HBA 5, HBD 5, PSA 148.77, QED 0.32
Compound (SMILES): CS(=O)(=O)NC1(Cc2ccccc2)CCCN(CC(=O)N[C@H]2CCCN(C(=N)N)C2O)C1=O.O=C(O)C(F)(F)F
InChIKey: PUJRWDWKOSLKBP-BSFVCREISA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: The compound was tested in vitro for inhibitory activity against human trypsin
Measurement: IC50 = 52.2 nM (pChEMBL 7.28000020980835)
Descriptors: MW 480.59, ALogP -1.07, HBA 6, HBD 5, PSA 168.92, QED 0.24
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=C(F)F)c3ccc4cc(C(=O)O)ccc4c3)ccc21
InChIKey: YAOCMPZJJFLOJV-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Apparent binding constant against Retinoic acid receptor gamma in HeLa cell GAl-4 transactivation assay
Measurement: Kd = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 420.5, ALogP 7.54, HBA 1, HBD 1, PSA 37.3, QED 0.48
Compound (SMILES): COc1ccc2[nH]c3cnccc3c2c1
InChIKey: OIKFIPOMXWTXJJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 198.22, ALogP 2.72, HBA 2, HBD 1, PSA 37.91, QED 0.65
Compound (SMILES): Cc1cccc(NC(=N)Nc2cccc(C)c2)c1
InChIKey: RIAXXCQKICATHW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]- (+)-3-PPP binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 239.32, ALogP 3.76, HBA 1, HBD 3, PSA 47.91, QED 0.55
Compound (SMILES): N=C(Nc1ccccc1)Nc1ccccc1
InChIKey: OWRCNXZUPFZXOS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 211.27, ALogP 3.15, HBA 1, HBD 3, PSA 47.91, QED 0.53
Compound (SMILES): CC(C)(O)c1ccc(C(Cc2ccc[n+]([O-])c2)c2ccc(OC(F)F)c(OC3CC3)c2)cn1
InChIKey: MUJXHYBPLVXRLY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: In vitro inhibitory activity was determined against human Phosphodiesterase 4 isoform using a construct representing the common region of spliced variants expressed as a GST-fusion protein in Sf 9 cells
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 456.49, ALogP 4.46, HBA 5, HBD 1, PSA 78.52, QED 0.38
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)NO)csc2Br)cc1
InChIKey: QCBWOUQUDIILOW-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 497.39, ALogP 4.03, HBA 6, HBD 2, PSA 95.94, QED 0.38
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(/C(=N/N)c3ccc4cc(C(=O)O)ccc4c3)ccc21
InChIKey: BZKPZJRFQBJMJF-WEMUOSSPSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Apparent binding constant against Retinoic acid receptor gamma in HeLa cell GAl-4 transactivation assay
Measurement: Kd = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 400.52, ALogP 5.6, HBA 3, HBD 2, PSA 75.68, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(F)cc3)CC2)cc1
InChIKey: HYZDHISHDZBYBQ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory activity against tumor necrosis factor alpha converting enzyme (TACE).
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 422.48, ALogP 2.15, HBA 6, HBD 2, PSA 95.94, QED 0.55