lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN1CC[C@H]2c3ccccc3CC[C@H]21
InChIKey: ANSBSVSYIULXCZ-LSDHHAIUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was evaluated for the binding affinity against [3H]U-86,170-labeled dopamine receptor D2 in cloned CHO cells
Measurement: Ki = 548 nM (pChEMBL 6.260000228881836)
Descriptors: MW 215.34, ALogP 3.2, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): COc1cccc2c1CC[C@@H]1[C@H]2CCN1CC1CC1
InChIKey: DSBCJIBAHMOGIR-GOEBONIOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against [3H]raclopride-labeled dopamine receptor D2 in rat striatum.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 257.38, ALogP 3.21, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): C=CCN1CC[C@H]2c3ccccc3CC[C@H]21
InChIKey: KJAVUVIRTPBAPJ-LSDHHAIUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against [3H]raclopride-labeled dopamine receptor D2 in rat striatum
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 213.32, ALogP 2.98, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): c1ccc(-c2[nH]c3ccccc3c2CCC2CCNCC2)cc1
InChIKey: CVODZCQCPAYFCL-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of noradrenaline in rat brain hypothalamus
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 304.44, ALogP 4.77, HBA 1, HBD 2, PSA 27.82, QED 0.71
Compound (SMILES): Cc1c2ccncc2c(C)c2c1[nH]c1ccc(O)cc12
InChIKey: QZTWUDDGLIDXSE-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibitory concentration against c-Kit D816V type expressed in recombinant baculovirus
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 262.31, ALogP 4.19, HBA 2, HBD 2, PSA 48.91, QED 0.5
Compound (SMILES): C=CCN1CC[C@@H]2c3ccccc3CC[C@H]21
InChIKey: KJAVUVIRTPBAPJ-HUUCEWRRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition concentration against [3H]raclopride-labeled dopamine receptor D2 in rat striatum was estimated by single point experiment. compound was run at 1 uM
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 213.32, ALogP 2.98, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): Nc1ccc(O)c(C(=O)O)c1
InChIKey: KBOPZPXVLCULAV-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of TNFalpha (unknown origin)-induced adhesion of BCECF fluorescence-labeled human U937 cells to human HT-29 cells pretreated for 1 hr followed by BCECF fluorescence-labeled human U937 cell/TNFalpha addition and measured after 3 hrs by fluorescence assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 153.14, ALogP 0.67, HBA 3, HBD 3, PSA 83.55, QED 0.41
Compound (SMILES): C=CCN1CC[C@H]2c3c(O)cccc3CC[C@H]21
InChIKey: NLAWPJROLJRPAW-CHWSQXEVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor from bovine hippocampus, used [3H]8-OH-DPAT as radioligand
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 229.32, ALogP 2.68, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC1
InChIKey: SHGAZHPCJJPHSC-ZVCIMWCZSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Effective concentration against Retinoic acid receptor beta
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 300.44, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): CC(C)=C(c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: XYIWGTYPSQVWKX-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activation in CV-1 cells expressing Retinoic acid receptor RAR beta
Measurement: AC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 362.51, ALogP 6.58, HBA 1, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(-c3cccc4cc(C(=O)O)ccc34)ccc21
InChIKey: LVGJDYIUOCHZQN-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activation in CV-1 cells expressing Retinoic acid receptor RAR beta
Measurement: AC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 358.48, ALogP 6.55, HBA 1, HBD 1, PSA 37.3, QED 0.56
Compound (SMILES): CC1(C)[C@H](C(=O)O)N2C(=O)[C@H](CS)[C@H]2S1(=O)=O
InChIKey: MQNFPHMTROMTJB-KZLJYQGOSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Beta-Lactamase inhibitory activity against represent active class C (P99) serine enzyme
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 279.34, ALogP -0.64, HBA 5, HBD 2, PSA 91.75, QED 0.52
Compound (SMILES): CC1(C)S[C@@H]2[C@@H](CS)C(=O)N2[C@H]1C(=O)O
InChIKey: RHBQBGRVEOOJQL-KZLJYQGOSA-N
Target: Beta-lactamase L1 (SINGLE PROTEIN), Stenotrophomonas maltophilia
UniProt: P52700
Assay: Beta-Lactamase Inhibition of metallo-beta-lactamase representative class B (L1) enzyme
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 247.34, ALogP 0.68, HBA 4, HBD 2, PSA 57.61, QED 0.56
Compound (SMILES): CCCCc1nc2ccc(NC(=O)NC(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ZYYSNXPYCJHCLL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]Sar1-Ile8-AII (without BSA) from type 1 Angiotensin II receptor of rabbit aorta
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 536.64, ALogP 5.16, HBA 7, HBD 3, PSA 130.48, QED 0.24
Compound (SMILES): C[C@H](Cc1c[nH]c2ccccc12)NC[C@@H](O)c1cccc(Cl)c1
InChIKey: AGWBMRMDTWHPJM-BFUOFWGJSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonistic activity against human Beta-2 adrenergic receptor by measuring cAMP accumulation in CHO cells expressing beta3-AR
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 328.84, ALogP 4.08, HBA 2, HBD 3, PSA 48.05, QED 0.64
Compound (SMILES): CN(C(=O)Cc1ccc(O)cc1)[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: SDDBZVPPXOIBKA-VUGWUCEWSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Compound was tested for its ability to displace [125I]- HO-LVA ligand from human Vasopressin V1b receptor in the membranes of CHO cells
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 1127.27
Compound (SMILES): CCCc1ccc(OC(C)c2ccc(C(=O)c3cn(CCCC(=O)O)c4ccccc34)cc2)cc1
InChIKey: IVYWSSLSZIOHAO-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Compound was tested in vitro for its inhibitory activity against human 5Alpha-R2 expressed as potency.
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 469.58, ALogP 6.83, HBA 4, HBD 1, PSA 68.53, QED 0.24
Compound (SMILES): CC(C)Cc1ccc([C@@H](C)Oc2ccc(C(=O)c3cn(CCCC(=O)O)c4ccccc34)cc2)cc1
InChIKey: SMSOYFGWXDACGL-JOCHJYFZSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of human 5-alpha reductase 2 isozyme.
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 483.61, ALogP 7.08, HBA 4, HBD 1, PSA 68.53, QED 0.23
Compound (SMILES): CN(C)Cc1nc2ccccc2c(-c2ccccc2)c1C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: WLUJISQNPCWVHU-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of labeled SP total binding against human Tachykinin receptor 1 expressed in astrocytoma UC11MG cells by the second binding component
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 531.5, ALogP 6.93, HBA 3, HBD 1, PSA 45.23, QED 0.27
Compound (SMILES): COc1c(C)c(C)c(O)c(C)c1CN(C)CCOc1cc(C)c(O)cc1C(C)C
InChIKey: VXLRYJNESHCVDX-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity was tested on human Alpha-1B adrenergic receptor
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 401.55, ALogP 4.97, HBA 5, HBD 2, PSA 62.16, QED 0.65
Compound (SMILES): C=Cc1sc2ccc(Cl)c3c2c1CN(C)CC3
InChIKey: WKXSXFYQPCWZOS-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity was tested on human Alpha-1B adrenergic receptor
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 263.79, ALogP 4.19, HBA 2, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CCCCC(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)C2(CCc3c(cccc3OCC)C2)NC1=O
InChIKey: GSUZBZFCZVNPJK-CGCPGLDKSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human melanocortin receptor (hMC1R).
Measurement: EC50 = 1275 nM (pChEMBL 5.889999866485596)
Descriptors: MW 1033.24
Compound (SMILES): CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(CO)nc2ccccc2c1-c1ccccc1
InChIKey: BLDKHFYYGWJOMF-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against human Tachykinin receptor 1 expressed in astrocytoma UC11MG cells using [125I]- SP radioligand
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 518.46, ALogP 6.7, HBA 3, HBD 1, PSA 53.43, QED 0.3
Compound (SMILES): COc1ccc(CCN2CCC(c3nc(COCC(F)(F)F)c(-c4ccc(F)cc4)o3)CC2)cc1S(N)(=O)=O
InChIKey: AYXYFVWLDFTBIK-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity was tested on human Alpha-1B adrenergic receptor
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 571.59, ALogP 4.64, HBA 7, HBD 1, PSA 107.89, QED 0.35
Compound (SMILES): CC(C)Cc1ccc([C@]2(C)Oc3ccc(C(=O)c4cn(CCCC(=O)O)c5ccccc45)cc3O2)cc1
InChIKey: KIMLMLODGDVZSJ-WJOKGBTCSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Compound was tested in vitro for its inhibitory activity against human 5Alpha-R2 expressed as potency.
Measurement: Potency = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 497.59, ALogP 6.58, HBA 5, HBD 1, PSA 77.76, QED 0.26
Compound (SMILES): COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2c2nc(N)c3cc(OC)c(OC)cc3n2)cc1OC
InChIKey: DNJKQYXTRBILHI-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity was tested on cloned hamster Alpha-1B adrenergic receptor
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 546.62, ALogP 4.61, HBA 10, HBD 1, PSA 110.42, QED 0.32
Compound (SMILES): Cc1c[nH]c(=O)n(CCCN2CCN(c3ccc(F)cc3OCC(F)(F)F)CC2)c1=O
InChIKey: WEZFJPKJUIGDPS-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity was tested on human Alpha-1B adrenergic receptor
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 444.43, ALogP 2.14, HBA 6, HBD 1, PSA 70.57, QED 0.66
Compound (SMILES): C[C@H](Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1ccccc1OCC(F)(F)F
InChIKey: PNCPYILNMDWPEY-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of rapid delayed inward rectifying potassium current (IKr) measured using manual patch clamp assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 495.54, ALogP 3.07, HBA 6, HBD 3, PSA 97.05, QED 0.37
Compound (SMILES): CC(C)Cc1ccc([C@H](C)Oc2ccc(C(=O)c3cn(CCCC(=O)O)c4ccccc34)cc2)cc1
InChIKey: SMSOYFGWXDACGL-QFIPXVFZSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of human 5-alpha reductase 2 isozyme.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 483.61, ALogP 7.08, HBA 4, HBD 1, PSA 68.53, QED 0.23
Compound (SMILES): C[C@]12CCC(C(=O)O)=CC1=CCc1cc(Cl)ccc12
InChIKey: BWIBKWVUAHMKER-INIZCTEOSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of type-2 human steroid 5-alpha-reductase.
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 274.75, ALogP 3.89, HBA 1, HBD 1, PSA 37.3, QED 0.84
Compound (SMILES): CCCN1CCC2Cc3c(O)cccc3C[C@H]21
InChIKey: DYVLYWKEJHHXOH-TYZXPVIJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was tested for antagonistic activity against D2 receptor from rat striatum, used [3H]raclopride as radioligand
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 231.34, ALogP 2.59, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): O=C(Cc1ccc(OC2CCN(CC3CC3)CC2)cc1OCC(F)(F)F)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: FESJTQVJBDVIDG-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Binding affinity for rat uterine oxytocin receptor (rOTr)
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 601.67, ALogP 5.57, HBA 6, HBD 0, PSA 71.55, QED 0.37
Compound (SMILES): O=C(Cc1ccccc1OCC(F)(F)F)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: LPORDOXFUPBWBR-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Binding affinity for rat uterine oxytocin receptor (rOTr)
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 448.44, ALogP 4.32, HBA 4, HBD 0, PSA 59.08, QED 0.68
Compound (SMILES): COc1cc(C#N)cc(-c2ccc3c(c2)C(C)(C)OC(S)=N3)c1
InChIKey: CTTIMHOODJRMMQ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of [3H]P4 binding at progesterone receptor of human T47D breast carcinoma cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 324.41, ALogP 4.42, HBA 4, HBD 1, PSA 54.61, QED 0.83
Compound (SMILES): CC(=O)OC[C@@]1(C)C2C[C@H](OC(C)=O)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)C3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: PMMQOFWSZRQWEV-NCDWUXFWSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibitory activity against acyl-CoA:cholesterol acyltransferase (ACAT)
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 583.63, ALogP 3.76, HBA 11, HBD 1, PSA 151.46, QED 0.4
Compound (SMILES): CC(C)CCCC(C)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CCC(=O)N(C)C1C[C@@H]3C
InChIKey: XUTZDXHKQDPUMA-RTHGOUKRSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of type 1 steroid-5-alpha-reductase
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 415.71, ALogP 7.17, HBA 1, HBD 0, PSA 20.31, QED 0.47
Compound (SMILES): CC(C)CCCC(C)[C@H]1CCC2C3CCC4N(C)C(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: QASMLJURBZXYNW-OULTVKDTSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of human 5-alpha reductase 2 isozyme.
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 401.68, ALogP 6.93, HBA 1, HBD 0, PSA 20.31, QED 0.49
Compound (SMILES): C[N+](C)(C)CCO.[Cl-]
InChIKey: SGMZJAMFUVOLNK-UHFFFAOYSA-M
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 104.17, ALogP -0.32, HBA 1, HBD 1, PSA 20.23, QED 0.48
Compound (SMILES): CCCN1CCC2Cc3c(cccc3OC)C[C@H]21
InChIKey: HDCVYYTWHHFQGS-AWKYBWMHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was tested for antagonistic activity against D2 receptor from rat striatum, used [3H]raclopride as radioligand
Measurement: Ki = 877 nM (pChEMBL 6.059999942779541)
Descriptors: MW 245.37, ALogP 2.89, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): Cc1cc2c(cc1C1=NOC(c3ccc(C(=O)O)cc3)C1)C(C)(C)CCC2(C)C
InChIKey: BYGCKDZWHHOZMY-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activation in CV-1 cells expressing Retinoic acid receptor beta
Measurement: AC50 < 1 nM (pChEMBL 9)
Descriptors: MW 391.51, ALogP 5.91, HBA 3, HBD 1, PSA 58.89, QED 0.71
Compound (SMILES): CC1(C)OC(S)=Nc2ccc(-c3cc(C#N)cc(OC(F)(F)F)c3)cc21
InChIKey: RGDZKCWPZQMVRI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of [3H]P4 binding at progesterone receptor of human T47D breast carcinoma cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 378.38, ALogP 5.31, HBA 4, HBD 1, PSA 54.61, QED 0.72
Compound (SMILES): O=C(O)c1ccc2c(c1)CCc1cc(Br)ccc1-2
InChIKey: QXEZLMVQNMVYRX-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of type-2 human steroid 5-alpha-reductase.
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 303.15, ALogP 3.91, HBA 1, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): CN1C(=O)CC[C@]2(C)c3ccc(Cl)cc3CCC12
InChIKey: KTBSRSVHEOTHLD-AWKYBWMHSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Compound was evaluated for the inhibition of human Steroid 5-alpha-reductase type 2
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 263.77, ALogP 3.16, HBA 1, HBD 0, PSA 20.31, QED 0.7
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: BYYQYXVAWXAYQC-IBGZPJMESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 472.38, ALogP 5, HBA 3, HBD 2, PSA 71.19, QED 0.39
Compound (SMILES): Nc1nc(N)c2cc(CNc3cccc4ccccc34)cnc2n1
InChIKey: BBVNYSAAUUALLQ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 316.37, ALogP 2.95, HBA 6, HBD 3, PSA 102.74, QED 0.54
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIKey: JSYXAMQNGRVZDR-QHCPKHFHSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Affinity to NK3 receptors assayed by displacement of [125I]-Bolton-Hunter labeled eledoisin radioligand
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 534.46, ALogP 6.29, HBA 3, HBD 2, PSA 71.19, QED 0.22
Compound (SMILES): Cc1cccc(SCc2cnc3nc(N)nc(N)c3n2)c1
InChIKey: BJEHFQWNCMHCBT-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 298.38, ALogP 2.18, HBA 7, HBD 2, PSA 103.6, QED 0.71
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cccc(C(F)(F)F)c1)c1ccccc1
InChIKey: BYQRFLXQLXLHND-QHCPKHFHSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Affinity to NK3 receptors assayed by displacement of [125I]-Bolton-Hunter labeled eledoisin radioligand
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 466.46, ALogP 5.27, HBA 3, HBD 2, PSA 71.19, QED 0.36
Compound (SMILES): CCCc1cc(Cc2cnc(N)nc2N)cc(CCC)c1OC
InChIKey: MDBNODWEXWKOIX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 314.43, ALogP 3.15, HBA 5, HBD 2, PSA 87.05, QED 0.82
Compound (SMILES): CCCc1cc(Cc2cnc(N)nc2N)cc(CC)c1OC
InChIKey: UIMWAYHYLHGYET-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactococcus lactis subsp. lactis (strain IL1403) (Streptococcuslactis)
UniProt: Q59487
Assay: In vitro inhibition of dihydrofolate reductase enzymes in Neisseria gonorrhoeae
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 300.41, ALogP 2.76, HBA 5, HBD 2, PSA 87.05, QED 0.86
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@@H]23)OCO4)cc(OC)c1OC
InChIKey: YJGVMLPVUAXIQN-HAEOHBJNSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 414.41, ALogP 2.41, HBA 8, HBD 1, PSA 92.68, QED 0.76
Compound (SMILES): Cc1ccc(SCc2cnc3nc(N)nc(N)c3c2C)cc1
InChIKey: HDHAIYFBPPDPIX-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 311.41, ALogP 3.1, HBA 6, HBD 2, PSA 90.71, QED 0.72
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCCCC(F)(F)C(F)(F)F)s1
InChIKey: FKGIVIHRGSYAAR-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine membrane bound isozyme carbonic anhydrase IV isolated from microsomes at 20 degree C
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 382.34, ALogP 1.88, HBA 6, HBD 2, PSA 115.04, QED 0.42
Compound (SMILES): COc1ccc(OC)c(CCc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: VRAFZGTXFNQHGJ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 339.4, ALogP 2.3, HBA 7, HBD 2, PSA 109.17, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C\c2ncc[nH]2)cc1
InChIKey: KEZZYCQFVMWFJF-AUWJEWJLSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine membrane bound isozyme carbonic anhydrase IV isolated from microsomes at 20 degree C
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 250.28, ALogP 0.81, HBA 4, HBD 2, PSA 101.2, QED 0.79
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1C(F)(F)F)c1ccccc1
InChIKey: GOQORMIBYOZRHK-QHCPKHFHSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Affinity to NK3 receptors assayed by displacement of [125I]-Bolton-Hunter labeled eledoisin radioligand
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 466.46, ALogP 5.27, HBA 3, HBD 2, PSA 71.19, QED 0.36
Compound (SMILES): COc1ccc(OC)c(CCc2cnc3nc(N)nc(N)c3n2)c1
InChIKey: VFVUSRHPUOYRCK-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 326.36, ALogP 1.39, HBA 8, HBD 2, PSA 122.06, QED 0.72
Compound (SMILES): Nc1ccc(S(=O)(=O)c2cc(Br)nc(N3CCCC3)c2)cc1
InChIKey: WDFMDNUTOSLOPW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding constant towards serotonin receptor subtype 5-hydroxytryptamine 2A receptor expressed in 3T3 cells using [3H]5-HT as radioligand
Measurement: Ki = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 382.28, ALogP 2.86, HBA 5, HBD 1, PSA 76.29, QED 0.65
Compound (SMILES): CCc1cc(Cc2cnc(N)nc2N)cc(CC)c1OC
InChIKey: OOJLJEDKMZDNKK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Neisseria gonorrhoeae
UniProt: P04174
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) of Neisseria gonorrhoea
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 286.38, ALogP 2.37, HBA 5, HBD 2, PSA 87.05, QED 0.88
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2ccc[nH]2)CC1
InChIKey: QCDUWXTWVDOIDM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro displacement of [3H]spiperone from Dopamine receptor D2 binding site in rat striatum.
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 328.42, ALogP 1.58, HBA 4, HBD 2, PSA 60.6, QED 0.85
Compound (SMILES): CCc1cc(Cc2cnc(N)nc2N)cc(C)c1OC
InChIKey: ZRFPOKUZWBSQLB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 272.35, ALogP 2.11, HBA 5, HBD 2, PSA 87.05, QED 0.89
Compound (SMILES): Cc1c(CSc2cccc3ccccc23)cnc2nc(N)nc(N)c12
InChIKey: ZHWDUKIUIZWUMD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 347.45, ALogP 3.94, HBA 6, HBD 2, PSA 90.71, QED 0.55
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: FVWJYYTZTCVBKE-ROUWMTJPSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Mus musculus
UniProt: Q61503
Assay: Inhibition of mouse CD73
Measurement: IC50 = 50320 nM (pChEMBL 4.300000190734863)
Descriptors: MW 442.73, ALogP 7, HBA 2, HBD 2, PSA 40.46, QED 0.45
Compound (SMILES): Cc1cccc(C)c1C[C@@H](N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(N)=O
InChIKey: GKYITRXFIIFDSO-SMIHKQSGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Ability to inhibit electrically induced contractions of guinea pig ileum having mu opioid receptors tested in vitro
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 566.71, ALogP -0.57, HBA 6, HBD 7, PSA 220.81, QED 0.08
Compound (SMILES): NS(=O)(=O)Oc1ccc(Cl)cc1
InChIKey: CQGQVNKFCSRASR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory concentration against catalytic domain of human cloned carbonic anhydrase IX.
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 207.64, ALogP 0.92, HBA 3, HBD 1, PSA 69.39, QED 0.78
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1
InChIKey: PMNNJWNEWDGYIV-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine membrane bound isozyme carbonic anhydrase IV isolated from microsomes at 20 degree C
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 284.32, ALogP 0.44, HBA 6, HBD 2, PSA 115.04, QED 0.79
Compound (SMILES): CC(C)(C)C(=O)Nc1nnc(S(N)(=O)=O)s1
InChIKey: FNKGYWFCFILCJW-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine membrane bound isozyme carbonic anhydrase IV isolated from microsomes at 20 degree C
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 264.33, ALogP 0.17, HBA 6, HBD 2, PSA 115.04, QED 0.74
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
InChIKey: TYQYRKDGHAPZRF-INIZCTEOSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human MPO peroxidase activity in presence of H2O2 measured at 30 secs time interval for 5 mins by amplex red reagent based fluorescence assay
Measurement: IC50 > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 294.35, ALogP 2.78, HBA 3, HBD 2, PSA 68.11, QED 0.71
Compound (SMILES): Cc1c(CCc2cccc3ccccc23)cnc2nc(N)nc(N)c12
InChIKey: JWXPTVVVLVRJEZ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 329.41, ALogP 3.44, HBA 5, HBD 2, PSA 90.71, QED 0.6
Compound (SMILES): COc1cccc(SCc2cnc3nc(N)nc(N)c3n2)c1
InChIKey: DRYMWBIWPSHKGY-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 314.37, ALogP 1.89, HBA 8, HBD 2, PSA 112.83, QED 0.7
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H]1Cc2cn(c3ccccc23)CCCCCCNC1=O
InChIKey: GCBPAPVOMPJQHK-NQIIRXRSSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human Matrix metalloprotease-8
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 456.59, ALogP 2.92, HBA 5, HBD 4, PSA 112.46, QED 0.4
Compound (SMILES): NC(=O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccccc1
InChIKey: HLNBZYKOBLAYTJ-BDTNDASRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Ability to inhibit electrically induced contractions of guinea pig ileum having mu opioid receptors tested in vitro
Measurement: IC50 = 633 nM (pChEMBL 6.199999809265137)
Descriptors: MW 538.65, ALogP -1.19, HBA 6, HBD 7, PSA 220.81, QED 0.08
Compound (SMILES): CNc1cc(S(=O)(=O)c2ccc(N)cc2)cc(Br)n1
InChIKey: VQGXDKWYDBXYNK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding constant towards serotonin receptor subtype 5-hydroxytryptamine 2C receptor expressed in 3T3 cells using [3H]5-HT as radioligand
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 342.22, ALogP 2.3, HBA 5, HBD 2, PSA 85.08, QED 0.66
Compound (SMILES): NC(=O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: OJIVGUBQABAVAH-BDTNDASRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Ability to inhibit electrically induced contractions of guinea pig ileum having mu opioid receptors tested in vitro
Measurement: IC50 = 5.31 nM (pChEMBL 8.279999732971191)
Descriptors: MW 554.65, ALogP -1.48, HBA 7, HBD 8, PSA 241.04, QED 0.07
Compound (SMILES): COc1ccc(COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2)cc1
InChIKey: AYWZDQSVYRGCLX-DEOSSOPVSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Affinity to NK3 receptors assayed by displacement of [125I]-Bolton-Hunter labeled eledoisin radioligand
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 428.49, ALogP 4.26, HBA 4, HBD 2, PSA 80.42, QED 0.41
Compound (SMILES): COc1ccc(OC)c(N(C)Cc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: ZADZOIWPCBRVKE-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 354.41, ALogP 2.15, HBA 8, HBD 2, PSA 112.41, QED 0.72
Compound (SMILES): Cc1cc(C)cc(COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)c1
InChIKey: LCSNDNCRMYQLCV-QFIPXVFZSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Affinity to NK3 receptors assayed by displacement of [125I]-Bolton-Hunter labeled eledoisin radioligand
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 422.53, ALogP 4.96, HBA 4, HBD 2, PSA 80.42, QED 0.55
Compound (SMILES): COc1c(C)cc(Cc2cnc(N)nc2N)cc1C
InChIKey: DOUDCSREUZJYFB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Neisseria gonorrhoeae
UniProt: P04174
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) of Neisseria gonorrhoea
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 258.32, ALogP 1.86, HBA 5, HBD 2, PSA 87.05, QED 0.88
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIKey: NQSAAPCTPUNSPD-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition constant against bovine Carbonic anhydrase IV, isolated from lung microsomes
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 377.43, ALogP -0.06, HBA 8, HBD 3, PSA 161.21, QED 0.66
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/C(=O)c1ccccc1
InChIKey: UVRKUVNSKMUATC-FMIVXFBMSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine membrane bound isozyme carbonic anhydrase IV isolated from microsomes at 20 degree C
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 298.35, ALogP -0.13, HBA 6, HBD 1, PSA 107.41, QED 0.83
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/C(=O)c1ccco1
InChIKey: MLPLUGYJGCEXRH-JXMROGBWSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine membrane bound isozyme carbonic anhydrase IV isolated from microsomes at 20 degree C
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 288.31, ALogP -0.54, HBA 7, HBD 1, PSA 120.55, QED 0.8
Compound (SMILES): Cc1cccc(C)c1C[C@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1c(C)cccc1C)C(=O)NCCC(N)=O
InChIKey: OELGUIBMBJLJPS-NXCFDTQHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Ability to inhibit electrically induced contractions of guinea pig ileum having mu opioid receptors tested in vitro
Measurement: IC50 = 2.76 nM (pChEMBL 8.5600004196167)
Descriptors: MW 594.76, ALogP 0.05, HBA 6, HBD 7, PSA 220.81, QED 0.08
Compound (SMILES): CCN[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
InChIKey: UMNLNRHEUYRDHL-IBGZPJMESA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Affinity to NK3 receptors assayed by displacement of [125I]-Bolton-Hunter labeled eledoisin radioligand
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 322.41, ALogP 3.43, HBA 3, HBD 2, PSA 54.12, QED 0.66
Compound (SMILES): Nc1nc(N)c2nc(CNc3cccc4ccccc34)cnc2n1
InChIKey: QVHFSGMRVQZGMC-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q27783
Assay: Inhibition of recombinant Trypanosoma brucei DHFR-TS expressed in Escherichia coli BL21 (DE3) cells using dihydrofolate as substrate in presence of NADPH by spectrophotometric analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 317.36, ALogP 2.35, HBA 7, HBD 3, PSA 115.63, QED 0.53
Compound (SMILES): COc1ccccc1COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
InChIKey: VCMDLMHMVMHIKF-FQEVSTJZSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Affinity to NK3 receptors assayed by displacement of [125I]-Bolton-Hunter labeled eledoisin radioligand
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 424.5, ALogP 4.36, HBA 5, HBD 2, PSA 89.65, QED 0.55
Compound (SMILES): Cc1c(CSc2ccccc2)cnc2nc(N)nc(N)c12
InChIKey: PLELQCWJTXDGHD-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 297.39, ALogP 2.79, HBA 6, HBD 2, PSA 90.71, QED 0.72
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2cccnc2)CC1
InChIKey: RPFDZEAPDWUCAQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro displacement of [3H]spiperone from Dopamine receptor D2 binding site in rat striatum.
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 340.43, ALogP 1.64, HBA 5, HBD 1, PSA 57.7, QED 0.87
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/C(=O)CCCCC(F)(F)C(F)(F)F
InChIKey: HKMOWVBBDIDACP-REZTVBANSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine membrane bound isozyme carbonic anhydrase IV isolated from microsomes at 20 degree C
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 396.36, ALogP 1.31, HBA 6, HBD 1, PSA 107.41, QED 0.58
Compound (SMILES): Nc1ccc(S(=O)(=O)c2cc(Br)nc(N3CCNCC3)c2)cc1
InChIKey: KSMWSYNAJGWNMR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding constant towards serotonin receptor subtype 5-hydroxytryptamine 2C receptor expressed in 3T3 cells using [3H]5-HT as radioligand
Measurement: Ki = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 397.3, ALogP 1.67, HBA 6, HBD 2, PSA 88.32, QED 0.61
Compound (SMILES): NS(=O)(=O)Oc1ccc([N+](=O)[O-])cc1
InChIKey: OLTVRSUIOUTBRQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory concentration against catalytic domain of human cloned carbonic anhydrase IX.
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 218.19, ALogP 0.18, HBA 5, HBD 1, PSA 112.53, QED 0.57
Compound (SMILES): NCCc1c[nH]c(-c2cccc(C(F)(F)F)c2)n1
InChIKey: NFUYVKMAGIJYKB-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Compound was tested for the contractile effects antagonized by mepyramine (1-1000 nM) against Histamine H1 receptor of guinea pig aorta.
Measurement: Kd = 0.9772 nM (pChEMBL 9.010000228881836)
Descriptors: MW 255.24, ALogP 2.6, HBA 2, HBD 2, PSA 54.7, QED 0.89
Compound (SMILES): NC(=O)c1[nH]c2ccc(Cl)cc2c1[S+]([O-])c1ccccc1
InChIKey: KFQBSPAPUUVFBQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition single mutant of HIV-1 RT (Y181C)
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 318.79, ALogP 3.09, HBA 2, HBD 2, PSA 81.94, QED 0.73
Compound (SMILES): c1ccc(CN2CCC(c3cc(-c4ccccc4)[nH]n3)CC2)cc1
InChIKey: CEFKCGBMUZVVLI-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone from human dopamine receptor D4 (hD4) receptor stably expressed in HEK293 cells.
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 317.44, ALogP 4.46, HBA 2, HBD 1, PSA 31.92, QED 0.77
Compound (SMILES): C=CCc1cc(Cc2cnc(N)nc2N)cc(CCC)c1O
InChIKey: RZABJMIODMWRPV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: In vitro inhibition of Escherichia coli dihydrofolate reductase.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 298.39, ALogP 2.62, HBA 5, HBD 3, PSA 98.05, QED 0.71
Compound (SMILES): Cc1ccc(OS(N)(=O)=O)cc1
InChIKey: JGUNVLAWEAPEAA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory concentration against catalytic domain of human cloned carbonic anhydrase IX.
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 187.22, ALogP 0.58, HBA 3, HBD 1, PSA 69.39, QED 0.74
Compound (SMILES): NS(=O)(=O)Oc1ccccc1
InChIKey: XOIYZMDJFLKIEI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 173.19, ALogP 0.27, HBA 3, HBD 1, PSA 69.39, QED 0.7
Compound (SMILES): CCCc1cc(Cc2cnc(N)nc2N)cc(CC)c1O
InChIKey: VLYJATOLYFZNCF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver
Measurement: IC50 = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 286.38, ALogP 2.45, HBA 5, HBD 3, PSA 98.05, QED 0.78
Compound (SMILES): CCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
InChIKey: MJBWRUCEYONERX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactococcus lactis subsp. lactis (strain IL1403) (Streptococcuslactis)
UniProt: Q59487
Assay: In vitro inhibition of dihydrofolate reductase enzymes in Neisseria gonorrhoeae
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 304.35, ALogP 1.65, HBA 7, HBD 2, PSA 105.51, QED 0.84
Compound (SMILES): C=CCc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
InChIKey: VPEAGVDKWIKNBJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibition of rat liver dihydrofolate reductase.
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 300.36, ALogP 1.98, HBA 6, HBD 2, PSA 96.28, QED 0.79
Compound (SMILES): C/C=C/c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
InChIKey: ZWUMGQPKPLFJSY-SNAWJCMRSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibition of rat liver dihydrofolate reductase.
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 300.36, ALogP 2.28, HBA 6, HBD 2, PSA 96.28, QED 0.88
Compound (SMILES): CCCc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
InChIKey: VUFHNPMFUHPXBG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibition of rat liver dihydrofolate reductase.
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 302.38, ALogP 2.2, HBA 6, HBD 2, PSA 96.28, QED 0.85
Compound (SMILES): c1ccc(CN2CCC(n3cnc(-c4ccccc4)c3)CC2)cc1
InChIKey: JCQGRHIIKSHVDZ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human Dopamine receptor D4 expressed in HEK293 cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 317.44, ALogP 4.39, HBA 3, HBD 0, PSA 21.06, QED 0.71
Compound (SMILES): CC/C(=C(/c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIKey: TXUZVZSFRXZGTL-OCEACIFDSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha (unknown origin) expressed in human U2OS cells assessed as inhibition of E2-induced transactivation measured after 21 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 2.28 nM (pChEMBL 8.640000343322754)
Descriptors: MW 387.52, ALogP 5.7, HBA 3, HBD 1, PSA 32.7, QED 0.5
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: PMTUUSDTAKQWQJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of pure human dihydrofolate reductase (DHFR) from lymphoblastoid cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 476.49, ALogP 2.33, HBA 7, HBD 4, PSA 152.95, QED 0.32
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(=O)O)c(Cl)c2)c2ncn(C(C)C)c2n1
InChIKey: ZKDXRFMOHZVXSG-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Binding affinity to cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 432.91, ALogP 3.93, HBA 8, HBD 4, PSA 125.19, QED 0.42
Compound (SMILES): O=C(O)c1cc2cc(F)ccc2[nH]1
InChIKey: WTXBRZCVLDTWLP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 179.15, ALogP 2.01, HBA 1, HBD 2, PSA 53.09, QED 0.7
Compound (SMILES): CC(Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1
InChIKey: IFFPICMESYHZPQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of potassium current (Ikr) measured using whole-cell patch clamp experiments in HEK-293 cells stable transfected with hERG cDNA
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 329.49, ALogP 5.43, HBA 1, HBD 1, PSA 12.03, QED 0.58
Compound (SMILES): N=C(N)c1ccc(COc2cccc(CCNS(=O)(=O)c3ccc(Cl)cc3)c2)cc1
InChIKey: CIOZQXIDZUKYKM-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Tested for the Inhibition of the catalytic activity of human plasmin at 25 degree C and pH 7.5.
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 443.96, ALogP 3.72, HBA 4, HBD 3, PSA 105.27, QED 0.35
Compound (SMILES): CCCCCCCCOS(N)(=O)=O
InChIKey: ZXWAFSSPWCHAJT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory concentration against catalytic domain of human cloned carbonic anhydrase IX.
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 209.31, ALogP 1.57, HBA 3, HBD 1, PSA 69.39, QED 0.62
Compound (SMILES): COc1c2ccoc2cc2oc(=O)ccc12
InChIKey: BGEBZHIAGXMEMV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 216.19, ALogP 2.55, HBA 4, HBD 0, PSA 52.58, QED 0.59
Compound (SMILES): N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)cc3)o2)cc1
InChIKey: ZJHZBDRZEZEDGB-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant Tdp1 (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured every 55 secs for 8 mins by fluorimetric assay
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 304.35, ALogP 3.18, HBA 3, HBD 4, PSA 112.88, QED 0.44
Compound (SMILES): O=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc3[nH]cnc3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIKey: COFMXAMZFBQDCV-PEEQTCMYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: In vitro inhibitory activity against Cholecystokinin type A receptor using [125I]BH-CCK-8S as radioligand in guinea pig pancreatic cells
Measurement: Ki = 1479.11 nM (pChEMBL 5.829999923706055)
Descriptors: MW 663.73, ALogP 4.89, HBA 6, HBD 6, PSA 190.58, QED 0.13
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C
InChIKey: BFPYWIDHMRZLRN-SLHNCBLASA-N
Target: Multidrug and toxin extrusion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96FL8
Assay: Inhibition of human MATE1-mediated ASP+ uptake expressed in HEK293 cells after 1.5 mins by fluorescence assay
Measurement: IC50 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 296.41, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): CNC(=O)[C@@H]1CCCCN(S(=O)(=O)C(F)(F)F)CCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: WBONEAZKRBRCNC-ZNMIVQPWSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (matrix metalloprotease-9, gelatinase B)
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 502.56, ALogP 1.12, HBA 6, HBD 4, PSA 144.91, QED 0.33
Compound (SMILES): CNC(=O)[C@@H]1CCCCN(S(=O)(=O)c2c(C)cc(C)cc2C)CCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: KOLIYILUYWKKNC-ZRBLBEILSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (matrix metalloprotease-9, gelatinase B)
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 552.74, ALogP 2.58, HBA 6, HBD 4, PSA 144.91, QED 0.32
Compound (SMILES): CNC(=O)[C@@H]1CCCCN(C(=O)OC(C)(C)C)CCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: SXCBCJFEHSPGNX-KSZLIROESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (matrix metalloprotease-9, gelatinase B)
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 470.61, ALogP 2.2, HBA 6, HBD 4, PSA 137.07, QED 0.37
Compound (SMILES): CNC(=O)[C@@H]1CCCCN(S(=O)(=O)c2ccccc2)CCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: HLOJKFSLAAGGSY-HBMCJLEFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (human fibroblast stromelysin)
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 510.66, ALogP 1.66, HBA 6, HBD 4, PSA 144.91, QED 0.34