lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N1CCCC(COc2ccc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)cc2)C1
InChIKey: NSVGIITTZNEHBU-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Binding affinity was evaluated by measuring the displacement of [3H]-OT (oxytocin) from specific binding sites in uterine tissue obtained from rats
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 491.59, ALogP 4.09, HBA 5, HBD 0, PSA 79.39, QED 0.63
Compound (SMILES): CC(=O)NCCCOc1ccc(C(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)cc1
InChIKey: VTDRFBDVHAQBEB-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Binding affinity was evaluated by measuring the displacement of [3H]-OT (oxytocin) from specific binding sites in uterine tissue obtained from rats
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 451.52, ALogP 3.35, HBA 5, HBD 1, PSA 88.18, QED 0.65
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2Cc1ccccc1
InChIKey: RPMPAQXGZYLEST-NQERJWCQSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity against Sigma opioid receptor type 2 using [3H]- DTG in rat liver membranes
Measurement: Ki = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 307.44, ALogP 4.12, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): O=C(Cc1ccccn1)N1CCC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1
InChIKey: DSJXYWZMYCYKLU-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at human tachykinin receptor 1 by measuring its ability to displace [125I]-labeled substance P from the cloned receptor expressed in CHO cells.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 536.52, ALogP 6.44, HBA 3, HBD 0, PSA 42.43, QED 0.33
Compound (SMILES): O=C(Cn1ccnc1)N1CCC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1
InChIKey: STFZMBZNJAIPHK-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at human tachykinin receptor 1 by measuring its ability to displace [125I]-labeled substance P from the cloned receptor expressed in CHO cells.
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 525.49, ALogP 5.7, HBA 4, HBD 0, PSA 47.36, QED 0.37
Compound (SMILES): CCCCC1(Cc2ccccc2)CC(=O)C(C(CC)c2ccccc2)=C(O)O1
InChIKey: ZHXRIUAIPNJSJD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: HIV Protease inhibitory activity
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 378.51, ALogP 6.11, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): Cc1c(C)n([C@H](C)c2ccccc2)c2nc(-c3ccco3)nc(N)c12
InChIKey: ATJYGASFPFEOJQ-CQSZACIVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for its binding affinity at adenosine A1 receptor in rat brain cortical membrane preparations using [3H]CCPA as a radioligand
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 332.41, ALogP 4.5, HBA 5, HBD 1, PSA 69.87, QED 0.6
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: RWIUBJDOESNTFZ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 267.74, ALogP 2.76, HBA 3, HBD 1, PSA 60.16, QED 0.85
Compound (SMILES): O=C(CN1CCCC1)N1CCC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1
InChIKey: ABRLODMDKOBAGA-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at human tachykinin receptor 1 by measuring its ability to displace [125I]-labeled substance P from the cloned receptor expressed in CHO cells.
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 528.54, ALogP 5.9, HBA 3, HBD 0, PSA 32.78, QED 0.42
Compound (SMILES): Cc1c(C)n([C@H](C)c2ccccc2)c2nc(-c3ccncc3)nc(N)c12
InChIKey: DHXPNPRVYGCMJC-OAHLLOKOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for its binding affinity at adenosine A1 receptor in rat brain cortical membrane preparations using [3H]CCPA as a radioligand
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 343.43, ALogP 4.3, HBA 5, HBD 1, PSA 69.62, QED 0.6
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3ccccc3o2)c(=O)c2ccccc12
InChIKey: LQEACWFBKKDVAP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 335.32, ALogP 2.21, HBA 6, HBD 1, PSA 98.22, QED 0.61
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3cc(Br)ccc3o2)c(=O)c2ccccc12
InChIKey: IZJXNSSSDSSFTN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 414.21, ALogP 2.98, HBA 6, HBD 1, PSA 98.22, QED 0.55
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3cc(F)cc(F)c3o2)c(=O)c2ccccc12
InChIKey: GDULRSFIHLMHJW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 371.3, ALogP 2.49, HBA 6, HBD 1, PSA 98.22, QED 0.59
Compound (SMILES): Cc1cc(C)cc(Sc2c(C)cnc(O)c2N)c1
InChIKey: JCLVNNAIQWKDAV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase (RT)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 260.36, ALogP 3.45, HBA 4, HBD 2, PSA 59.14, QED 0.87
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: HPRKZFAPJYYHTQ-GPZFAZAFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against opioid receptor delta in rats by displacing [3H]DPDPE
Measurement: Ki = 33.9 nM (pChEMBL 7.46999979019165)
Descriptors: MW 783.88, ALogP -2.08, HBA 11, HBD 11, PSA 327.26, QED 0.06
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: LNDPSDXTCVDAAF-JMZWVCJUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against opioid receptor delta in rats by displacing [3H]DPDPE
Measurement: Ki = 48.1 nM (pChEMBL 7.320000171661377)
Descriptors: MW 797.91, ALogP -1.69, HBA 11, HBD 11, PSA 327.26, QED 0.06
Compound (SMILES): O=C(Cc1c[nH]c2ccccc12)N[C@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@@H]12.O=C(N[C@@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@H]12)c1c[nH]c2ccccc12
InChIKey: JWCGTYRYYCEMTP-QZGFGRRBSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity by competitive inhibition of the radioligand [3H]pCCK-8 at Cholecystokinin type A receptor from rat pancreas
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 846.99
Compound (SMILES): O=C(O)Cc1nn(Cc2snc3ccccc23)c(=O)c2ccccc12
InChIKey: KXJXYCGVDHCLRF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 351.39, ALogP 2.68, HBA 6, HBD 1, PSA 85.08, QED 0.61
Compound (SMILES): COc1ccc(NC2=CC(=O)c3sc(C)nc3C2=O)cc1
InChIKey: ZQAMRAQBLCUERN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cyclin-dependent kinase 4 (CDK4/cyclin Dl)
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 300.34, ALogP 2.84, HBA 6, HBD 1, PSA 68.29, QED 0.94
Compound (SMILES): CCCC1(CCC)CC(=O)C(C(CC)c2ccccc2)=C(O)O1
InChIKey: UQYNGOOFKMEYCN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: HIV Protease inhibitory activity
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 316.44, ALogP 5.28, HBA 3, HBD 1, PSA 46.53, QED 0.74
Compound (SMILES): CCCCCCc1c(C(C)C)nc(C(C)C)c(CO)c1-c1ccc(F)cc1
InChIKey: XLGVIPRRJYUYBR-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibitory concentration against binding to the human glucagon receptor (hGR)
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 371.54, ALogP 6.75, HBA 2, HBD 1, PSA 33.12, QED 0.49
Compound (SMILES): O=C(O)Cc1nn(CC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c2ccccc12
InChIKey: BHKGNRQUAIGVSM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 473.33, ALogP 3.7, HBA 5, HBD 2, PSA 101.29, QED 0.55
Compound (SMILES): N=C(N)c1ccc(/C=C/c2ccc(C(=N)N)cc2)cc1
InChIKey: MMURVNDSFNJHAM-OWOJBTEDSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of His6x-tagged recombinant PRMT1 (unknown origin) expressed in Escherichia coli BL21(DE3) using [3H]SAM and histone H4 (1 to 20) as substrate after 8 mins by P81 filter binding assay
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 264.33, ALogP 2.43, HBA 2, HBD 4, PSA 99.74, QED 0.39
Compound (SMILES): CC(=O)N1CCC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1
InChIKey: MNHHQPNNELRPSH-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at human tachykinin receptor 1 by measuring its ability to displace [125I]-labeled substance P from the cloned receptor expressed in CHO cells.
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 459.43, ALogP 5.82, HBA 2, HBD 0, PSA 29.54, QED 0.53
Compound (SMILES): NC(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIKey: UYZIPLMTFSGKAJ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at human tachykinin receptor 1 by measuring its ability to displace [125I]-labeled substance P from the cloned receptor expressed in CHO cells.
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 363.3, ALogP 4.94, HBA 2, HBD 1, PSA 35.25, QED 0.76
Compound (SMILES): O=C(O)Cc1nn(Cc2nc(-c3ccccc3Cl)no2)c(=O)c2ccccc12
InChIKey: CZOZCXSPULCHMK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 396.79, ALogP 2.78, HBA 7, HBD 1, PSA 111.11, QED 0.55
Compound (SMILES): O=C(O)Cc1nn(CC(=O)Nc2ccccc2)c(=O)c2ccccc12
InChIKey: UPKDMDBBWGBAJE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 337.34, ALogP 1.66, HBA 5, HBD 2, PSA 101.29, QED 0.74
Compound (SMILES): O=C(O)Cc1nn(Cc2cn3ccc(Cl)cc3n2)c(=O)c2ccccc12
InChIKey: AVNGSRVYRUTXJU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 368.78, ALogP 2.37, HBA 6, HBD 1, PSA 89.49, QED 0.6
Compound (SMILES): CCC(C1=C(O)OC2(CCC(=O)CC2)CC1=O)c1ccccc1
InChIKey: BNADYDXRVAQUEP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: HIV Protease inhibitory activity
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 314.38, ALogP 3.82, HBA 4, HBD 1, PSA 63.6, QED 0.92
Compound (SMILES): C=CC(C1=C(O)OC2(CCCCCC2)CC1=O)c1ccccc1
InChIKey: LXYHSKMQADUXJP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: HIV Protease inhibitory activity
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 312.41, ALogP 4.81, HBA 3, HBD 1, PSA 46.53, QED 0.81
Compound (SMILES): O=C(O)Cc1nn(CC(=O)Nc2cc(C(F)(F)F)ccc2Br)c(=O)c2ccccc12
InChIKey: KOWJJEXQISLJRF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 484.23, ALogP 3.44, HBA 5, HBD 2, PSA 101.29, QED 0.58
Compound (SMILES): FC(F)(F)c1cc(CNCC2(c3ccccc3)CCNCC2)cc(C(F)(F)F)c1
InChIKey: IPWMVUCHZLFYDN-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at human tachykinin receptor 1 by measuring its ability to displace [125I]-labeled substance P from the cloned receptor expressed in CHO cells.
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 416.41, ALogP 5.14, HBA 2, HBD 2, PSA 24.06, QED 0.66
Compound (SMILES): CCN(CC)CCCCC(C)Nc1ccnc2cc(Cl)ccc12
InChIKey: MXGGYCYYCOWYGB-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: Inhibition of hematin polymerization
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 333.91, ALogP 5.2, HBA 3, HBD 1, PSA 28.16, QED 0.64
Compound (SMILES): CCN(CC)CCCC(C)Nc1c(C)cnc2cc(Cl)ccc12
InChIKey: AFEAUYYSRPFHIA-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: Inhibition of hematin polymerization
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 333.91, ALogP 5.12, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): O=C1CCC(=C2C[C@@H]3[C@@H]4C[C@H]([C@@H]3C2)[C@@](O)(C(F)(F)F)C4)CC1
InChIKey: AKRMKYKZWOOVAD-JPIRQXTESA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Ability to inhibit binding of [3H]R-1881 to rat ventral prostate cytosolic androgen receptor was measured in a radioligand binding assay.
Measurement: IC50 = 41200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 314.35, ALogP 3.79, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): O=C1CCC(=C2C[C@H]3[C@@H]4CC(=O)[C@@H](C4)[C@H]3C2)CC1
InChIKey: YHKBANIERIYRJY-MXAVVETBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Ability to inhibit binding of [3H]R-1881 to rat ventral prostate cytosolic androgen receptor was measured in a radioligand binding assay.
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 244.33, ALogP 3.06, HBA 2, HBD 0, PSA 34.14, QED 0.61
Compound (SMILES): O=C1CSc2ccc(OCC(O)CN3CCN(C(=O)c4ccco4)CC3)cc2N1
InChIKey: OZSDSLANSUSJIQ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Beta-1 adrenergic receptor binding affinity by measuring the displacement of [3H]dihydroalprenolol binding in rat heart; Not Active means Ki >1000 nM
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 417.49, ALogP 1.52, HBA 7, HBD 2, PSA 95.25, QED 0.74
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3C[C@@H](C)O[C@@H](C)C3)c3ccccc23)cc1
InChIKey: VZZXGCGHBAJFIX-PSWAGMNNSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Kd value and murine Mitogen-activated protein kinase p38 alpha complex was calculated
Measurement: Kd = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 555.72, ALogP 6.76, HBA 6, HBD 2, PSA 80.65, QED 0.26
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCNCC3)c3ccccc23)cc1
InChIKey: VLIPVZYNIVEZLO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Kd value and murine Mitogen-activated protein kinase p38 alpha complex was calculated
Measurement: Kd = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 526.69, ALogP 5.56, HBA 6, HBD 3, PSA 83.45, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](CN[C@@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@H]12)Cc1c[nH]c2ccccc12
InChIKey: ZVTHNCAVPMMWFG-HUROMRQRSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity by competitive inhibition of the radioligand [3H]pCCK-8 at Cholecystokinin type A receptor from rat pancreas
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 545.68, ALogP 4.58, HBA 5, HBD 3, PSA 106.77, QED 0.38
Compound (SMILES): O=C(NCc1cccnc1)c1cc(C(=O)Nc2ccc(N3CCCCC3)cc2)n(-c2ccc(Cl)cc2)n1
InChIKey: VECBIGCIDRVLHC-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of dihydroorotate dehydrogenase (DHODase) of Helicobacter pylori
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 515.02, ALogP 5.09, HBA 6, HBD 2, PSA 92.15, QED 0.36
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@H](Cc1ccc(NC(=O)[C@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: ZLHDBMSLLLDWAB-PLLCQXJGSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonism of human GnHR receptor, determined in a reporter gene assay in HEK293 cells
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 1729.36
Compound (SMILES): Cn1c(=O)[nH]c2[nH]cnc2c1=O
InChIKey: MVOYJPOZRLFTCP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Relaxant activity on the spontaneous tone of isolated guinea pig tracheal ring chains.
Measurement: EC50 = 75900 nM (pChEMBL 4.119999885559082)
Descriptors: MW 166.14, ALogP -1.05, HBA 4, HBD 2, PSA 83.54, QED 0.52
Compound (SMILES): COc1ccc(CCOc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)cc1OC
InChIKey: NCSDBBSAVVCWFT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Kd value and murine Mitogen-activated protein kinase p38 alpha complex was calculated
Measurement: Kd = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 578.71, ALogP 7.91, HBA 6, HBD 2, PSA 86.64, QED 0.19
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3C[C@H](C)O[C@@H](C)C3)c3ccccc23)cc1
InChIKey: VZZXGCGHBAJFIX-ZEQRLZLVSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Kd value and murine Mitogen-activated protein kinase p38 alpha complex was calculated
Measurement: Kd = 0.096 nM (pChEMBL 10.020000457763672)
Descriptors: MW 555.72, ALogP 6.76, HBA 6, HBD 2, PSA 80.65, QED 0.26
Compound (SMILES): CC(C)(CO)c1cc(NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)n(-c2ccccc2)n1
InChIKey: YXXYKDWUAWKVIE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Dissociation constant at Tm against human Mitogen-activated protein kinase p38 alpha
Measurement: Kd = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 529.64, ALogP 4.65, HBA 7, HBD 3, PSA 100.88, QED 0.29
Compound (SMILES): CCC1=CC2Cc3nc4cc(F)ccc4c(N)c3C(C1)C2
InChIKey: XDJOJDHEYDJBLQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Compound was evaluated for the inhibition of acetylcholinesterase of bovine erythrocytes
Measurement: IC50 = 6.73 nM (pChEMBL 8.170000076293945)
Descriptors: MW 282.36, ALogP 4.34, HBA 2, HBD 1, PSA 38.91, QED 0.79
Compound (SMILES): N[C@H](C(=O)O)c1ccc(C(=O)O)c(C(=O)O)c1
InChIKey: IJVMOGKBEVRBPP-ZETCQYMHSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Metabotropic glutamate receptor 1 agonist activity as basal [3H]- IP formation in rat
Measurement: EC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 239.18, ALogP 0.17, HBA 4, HBD 4, PSA 137.92, QED 0.59
Compound (SMILES): Nc1ncnc2c1ncn2COCCP(=O)(O)O
InChIKey: PSEZOBYOARTIDA-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory potency was determined by competitive inhibition of Adenosine deaminase
Measurement: Ki = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 273.19, ALogP -0.44, HBA 7, HBD 3, PSA 136.38, QED 0.49
Compound (SMILES): O=C1CCC(=C2C[C@H]3[C@H]4C[C@@H]([C@H]3C2)[C@](O)(C(F)(F)F)C4)CC1
InChIKey: AKRMKYKZWOOVAD-YDMUCJKGSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Ability to inhibit binding of [3H]R-1881 to rat ventral prostate cytosolic androgen receptor was measured in a radioligand binding assay.
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 314.35, ALogP 3.79, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): O=C(Nc1ccc2c(c1)C[C@@H](NS(=O)(=O)c1ccccc1)C2)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: SPCXYBUWDJJYRU-DEOSSOPVSA-N
Target: Apolipoprotein B-100 (SINGLE PROTEIN), Homo sapiens
UniProt: P04114
Assay: Inhibition of apolipoprotein B (apoB) secreted by human hepatoma cells (Hep G2) at 100 nM
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 536.58, ALogP 6.07, HBA 3, HBD 2, PSA 75.27, QED 0.31
Compound (SMILES): COc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cn1
InChIKey: OBWCIXSXYKHZQK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Kd value and murine Mitogen-activated protein kinase p38 alpha complex was calculated
Measurement: Kd = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 544.66, ALogP 5.08, HBA 8, HBD 2, PSA 102.77, QED 0.32
Compound (SMILES): CC(=O)Nc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1
InChIKey: XIDKKVQQSVSGRR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Kd value and murine Mitogen-activated protein kinase p38 alpha complex was calculated
Measurement: Kd = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 570.69, ALogP 5.64, HBA 7, HBD 3, PSA 109.75, QED 0.25
Compound (SMILES): CC(=O)Nc1ccc(C[C@@H](NC(=O)[C@H](Cc2ccc(NC(=O)c3cnc(O)nc3O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: YEXBOHATWVZVPO-YHSALVGYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonism of human GnHR receptor, determined in a reporter gene assay in HEK293 cells
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 1629.28
Compound (SMILES): CC(=O)Nc1ccc(C[C@@H](NC(=O)[C@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: OTQRAYQTCBVUPM-STRMTVNPSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonism of human GnHR receptor, determined in a reporter gene assay in HEK293 cells
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 1534.23
Compound (SMILES): O=C(NCc1ccccc1)c1cc(C(=O)Nc2ccccc2)n(-c2ccc(Cl)cc2)n1
InChIKey: ORDUSEXJZHAYAW-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of dihydroorotate dehydrogenase (DHODase) of Helicobacter pylori
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 430.89, ALogP 4.71, HBA 4, HBD 2, PSA 76.02, QED 0.46
Compound (SMILES): CCC(=O)c1ccccc1CC[C@H](SC[C@@H](C)C(=O)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: TWHOYIDRKVBJAN-HDEIMBPMSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibitory activity against binding of [3H]LTD4 to Cysteinyl leukotriene D4 receptor in guinea pig lung membranes
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 558.14, ALogP 8.78, HBA 4, HBD 1, PSA 67.26, QED 0.18
Compound (SMILES): O=C(NCc1cccnc1)c1cc(C(=O)Nc2ccccc2)n(-c2ccc(Cl)cc2)n1
InChIKey: JJUCPSNNBMSMKG-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of dihydroorotate dehydrogenase (DHODase) of Helicobacter pylori
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 431.88, ALogP 4.1, HBA 5, HBD 2, PSA 88.91, QED 0.48
Compound (SMILES): CC(C)CNC(=O)c1cc(C(=O)NCc2ccccc2)nn1-c1ccc(Cl)cc1
InChIKey: MNUWKNUZXPBPQU-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of dihydroorotate dehydrogenase (DHODase) of Helicobacter pylori
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 410.91, ALogP 3.84, HBA 4, HBD 2, PSA 76.02, QED 0.62
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3c(c2)CCC(NS(C)(=O)=O)CC3)c1-c1ccc(Cl)cc1
InChIKey: CHLMMQSHPOCAPQ-UHFFFAOYSA-N
Target: Apolipoprotein B-100 (SINGLE PROTEIN), Homo sapiens
UniProt: P04114
Assay: Inhibition of apolipoprotein B (apoB) secreted by human hepatoma cells (Hep G2) at 100 nM
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 483.03, ALogP 5.36, HBA 3, HBD 2, PSA 75.27, QED 0.48
Compound (SMILES): COC(=O)NC1CCc2ccc(NC(=O)c3cc(C)cc(C)c3-c3ccc(C(F)(F)F)cc3)cc2CC1
InChIKey: QUGGVEQQEMGTDN-UHFFFAOYSA-N
Target: Apolipoprotein B-100 (SINGLE PROTEIN), Homo sapiens
UniProt: P04114
Assay: Inhibition of apolipoprotein B (apoB) secreted by human hepatoma cells (Hep G2) at 100 nM
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 510.56, ALogP 6.84, HBA 3, HBD 2, PSA 67.43, QED 0.38
Compound (SMILES): COc1ccccc1N1CCN(CCCN2C(=O)CSc3c(OCC(O)CNC(C)(C)C)cccc32)CC1
InChIKey: UORFXDKDNXZABJ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Compound was evaluated for its Beta-1 adrenergic receptor binding affinity by measuring the displacement of [3H]dihydroalprenolol binding in rat heart
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 542.75, ALogP 3.47, HBA 8, HBD 2, PSA 77.51, QED 0.45
Compound (SMILES): CN(C)CC(=O)N1CCC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1
InChIKey: XWPPLQPKHYHHLH-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at human tachykinin receptor 1 by measuring its ability to displace [125I]-labeled substance P from the cloned receptor expressed in CHO cells.
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 502.5, ALogP 5.36, HBA 3, HBD 0, PSA 32.78, QED 0.48
Compound (SMILES): CS(=O)(=O)N1CCC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1
InChIKey: MNVPIZWBKNFFDH-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at human tachykinin receptor 1 by measuring its ability to displace [125I]-labeled substance P from the cloned receptor expressed in CHO cells.
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 495.49, ALogP 5.23, HBA 3, HBD 0, PSA 46.61, QED 0.52
Compound (SMILES): CCCC1(CCC)CC(=O)C(C(c2ccccc2)C2CCCC2)=C(O)O1
InChIKey: SGBAGHCZRVBUPI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: HIV Protease inhibitory activity
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 356.51, ALogP 6.06, HBA 3, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): CCC(C1=C(O)OC2(CCCCC2)CC1=O)c1ccccc1
InChIKey: AGHVKOYOAZXYOP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: HIV Protease inhibitory activity
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 300.4, ALogP 4.64, HBA 3, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): Cc1c(C)n([C@H](C)c2ccccc2)c2nc(-c3cc[n+]([O-])cc3)nc(N)c12
InChIKey: CMOMGRVEJGETFO-OAHLLOKOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for its binding affinity at adenosine A1 receptor in rat brain cortical membrane preparations using [3H]CCPA as a radioligand
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 359.43, ALogP 3.54, HBA 5, HBD 1, PSA 83.67, QED 0.45
Compound (SMILES): Cc1c(C)n([C@H](C)c2ccccc2)c2nc(-c3cnccn3)nc(N)c12
InChIKey: NYBQVXSVPZQOJI-CQSZACIVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for its binding affinity at adenosine A1 receptor in rat brain cortical membrane preparations using [3H]CCPA as a radioligand
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 344.42, ALogP 3.7, HBA 6, HBD 1, PSA 82.51, QED 0.61
Compound (SMILES): CN1C2CC(OC(=O)c3c[nH]c4ccccc34)CC1C1OC12
InChIKey: NVYPANNIKFKQTB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Evaluated for the antagonistic activity against Serotonin 5-hydroxytryptamine 4 receptor in non-electrically stimulated guinea-pig ileum.
Measurement: Kd = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 298.34, ALogP 1.94, HBA 4, HBD 1, PSA 57.86, QED 0.68
Compound (SMILES): CN(C)c1ccc(C(=O)NCc2ccc(C(=O)NO)cc2)cc1
InChIKey: VFSBBKFOXUQMOG-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate after 60 mins by microfluidic assay
Measurement: IC50 = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 313.36, ALogP 1.8, HBA 4, HBD 3, PSA 81.67, QED 0.58
Compound (SMILES): CC1=CC2Cc3nc4cc(F)cc(F)c4c(N)c3C(C1)C2
InChIKey: NKJPXDDMWQSODY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Compound was evaluated for the inhibition of acetylcholinesterase of bovine erythrocytes
Measurement: IC50 = 2.43 nM (pChEMBL 8.609999656677246)
Descriptors: MW 286.32, ALogP 4.09, HBA 2, HBD 1, PSA 38.91, QED 0.74
Compound (SMILES): CC(C)(C)OC(=O)N1CC(=O)N2Cc3c(-c4noc(C5CC5)n4)ncn3-c3cccc1c32
InChIKey: OYCSOHYBEPDQKO-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]-Ro- 15-4513 from alpha-6 beta2 gamma2 subunits of Rat GABA-A receptor expressed in Sf-9 insect cell membranes
Measurement: Ki > 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 434.46, ALogP 3.4, HBA 8, HBD 0, PSA 106.59, QED 0.61
Compound (SMILES): COc1ccc(-n2nc(C(=O)NC(c3ccccc3)c3ccccc3)cc2C(=O)NCc2ccccc2)cc1
InChIKey: OLCHJSJDVYWASV-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of dihydroorotate dehydrogenase (DHODase) of Helicobacter pylori
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 516.6, ALogP 5.33, HBA 5, HBD 2, PSA 85.25, QED 0.28
Compound (SMILES): CC(=O)c1ccccc1CC[C@H](SC[C@@H](C)C(=O)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: FVOPYCZWKWGZIS-GFVJYQRDSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibitory activity against binding of [3H]LTD4 to Cysteinyl leukotriene D4 receptor in guinea pig lung membranes
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 544.12, ALogP 8.39, HBA 4, HBD 1, PSA 67.26, QED 0.19
Compound (SMILES): Clc1ncnc2[nH]cnc12
InChIKey: ZKBQDFAWXLTYKS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: In vitro CYP3A4 Inhibition Assay: Cytochrome P450 is a large and diverse group of enzymes that catalyze the oxidation of organic substances. Some members of the CYP family contribute to the elimination of ATRA by catalyzing its 4-hydroxylation in the mammalian liver and skin, including that of humans as well as swine. Applicant evaluated the potential RAMBA activity of several azoles using pig liver microsomes, a rich source of CYP activity, comprising many different CYP 450 isoforms. Therefore, this approach, while a reasonable way to assess CYP inhibitors with broad activities may or may not be the best way to discover RAMBAs with selectivity for the skin, which has a much more narrow complement of CYP expression. As understanding in this area has progressed, a more specific CYP inhibition assay can be used to provide better predictivity of activity in human skin. Nevertheless, this assay may still be used as a general predictor of overall CYP activity.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 154.56, ALogP 1.01, HBA 3, HBD 1, PSA 54.46, QED 0.58
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@H](Cc1ccc(CNC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)CO
InChIKey: PJRQWJXKIICEDW-DZDCYEBKSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonism of human GnHR receptor, determined in a reporter gene assay in HEK293 cells
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 1633.32
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N(C)CCn1ccnc1)Cc1ccccc1
InChIKey: QDOFCNCIJARXPK-AJISXOSTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory concentration against human plasma renin at pH 7.4
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 694.94, ALogP 4, HBA 9, HBD 4, PSA 149.68, QED 0.15
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N(C)CCn1cccn1)Cc1ccccc1
InChIKey: XYAOQVSQLNESBZ-AJISXOSTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory concentration against human plasma renin at pH 7.4
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 694.94, ALogP 4, HBA 9, HBD 4, PSA 149.68, QED 0.15
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N(C)CCN1CCOCC1)Cc1ccccc1
InChIKey: NAROOOYGONPMEY-URWDCWSASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory concentration against human plasma renin at pH 7.4
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 713.99, ALogP 3.43, HBA 9, HBD 4, PSA 144.33, QED 0.17
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCC(C)C)cc2C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)cc1
InChIKey: URPLNKAYRLRCGE-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of dihydroorotate dehydrogenase (DHODase) of Helicobacter pylori
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 489.58, ALogP 3.76, HBA 6, HBD 2, PSA 105.56, QED 0.5
Compound (SMILES): CC(C)(C)NCC(O)COc1cccc2c1SCC(=O)N2
InChIKey: SWWQDUZAPYPHEI-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Compound was evaluated for its Beta-1 adrenergic receptor binding affinity by measuring the displacement of [3H]dihydroalprenolol binding in rat heart
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 310.42, ALogP 1.86, HBA 5, HBD 3, PSA 70.59, QED 0.77
Compound (SMILES): N[C@H](C(=O)O)[C@H]1[C@@H](CC(=O)O)[C@@H]1C(=O)O
InChIKey: PQFJICGWSAKMIG-JSTMLOLSSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Metabotropic glutamate receptor 1 agonist activity as basal [3H]- IP formation in rat
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 217.18, ALogP -1.18, HBA 4, HBD 4, PSA 137.92, QED 0.45
Compound (SMILES): Ic1cccc(COCC2(c3ccccc3)CCNCC2)c1
InChIKey: RAFDWIXSTUFXQE-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at human tachykinin receptor 1 by measuring its ability to displace [125I]-labeled substance P from the cloned receptor expressed in CHO cells.
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 407.3, ALogP 4.13, HBA 2, HBD 1, PSA 21.26, QED 0.75
Compound (SMILES): FC(F)(F)Oc1cccc(COCC2(c3ccccc3)CCNCC2)c1
InChIKey: QSUSVQBWSZZTNK-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at human tachykinin receptor 1 by measuring its ability to displace [125I]-labeled substance P from the cloned receptor expressed in CHO cells.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 365.39, ALogP 4.42, HBA 3, HBD 1, PSA 30.49, QED 0.82
Compound (SMILES): O=C(Cc1cccnc1)N1CCC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1
InChIKey: LNPDKRVLLDZCOU-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at human tachykinin receptor 1 by measuring its ability to displace [125I]-labeled substance P from the cloned receptor expressed in CHO cells.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 536.52, ALogP 6.44, HBA 3, HBD 0, PSA 42.43, QED 0.33
Compound (SMILES): Cc1c(C)n([C@H](C)c2ccccc2)c2nc(-c3cccs3)nc(N)c12
InChIKey: DWTKUAPTQWTUCO-CQSZACIVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for its binding affinity at adenosine A1 receptor in rat brain cortical membrane preparations using [3H]CCPA as a radioligand
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 348.48, ALogP 4.97, HBA 5, HBD 1, PSA 56.73, QED 0.57
Compound (SMILES): Fc1ccc(N2CCN(Cc3cn(-c4ccccc4)c(-c4ccccc4)n3)CC2)cc1
InChIKey: YUQFGZOLGFQMFU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity for Dopamine D2 receptor of rat using [3H]YM-09151 as radioligand
Measurement: IC50 = 1285.5 nM (pChEMBL 5.889999866485596)
Descriptors: MW 412.51, ALogP 5, HBA 4, HBD 0, PSA 24.3, QED 0.46
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn(-c3ccccc3)c(-c3ccccc3)n2)CC1
InChIKey: UMUCSJYFZZHPKI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity for Dopamine D2 receptor of rat using [3H]YM-09151 as radioligand
Measurement: IC50 = 70.3 nM (pChEMBL 7.150000095367432)
Descriptors: MW 424.55, ALogP 4.87, HBA 5, HBD 0, PSA 33.53, QED 0.44
Compound (SMILES): COC(=O)c1cccc(CC[C@H](SC[C@@H](C)C(=O)O)c2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)c1
InChIKey: FFXBSJIERNFPHQ-ZWZFQIOISA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibitory activity against binding of [3H]LTD4 to Cysteinyl leukotriene D4 receptor in guinea pig lung membranes
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 560.12, ALogP 7.97, HBA 5, HBD 1, PSA 76.49, QED 0.19
Compound (SMILES): CCC1=CC2Cc3nc4cc(Cl)ccc4c(N)c3C(C1)C2
InChIKey: QTPHSDHUHXUYFE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: In vitro inhibitory activity against bovine acetylcholinesterase
Measurement: IC50 = 1.288 nM (pChEMBL 8.890000343322754)
Descriptors: MW 298.82, ALogP 4.86, HBA 2, HBD 1, PSA 38.91, QED 0.76
Compound (SMILES): CCC1=CC2Cc3nc4ccc(Cl)cc4c(N)c3C(C1)C2
InChIKey: RROMZQOFYWOWAP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Compound was evaluated for the inhibition of acetylcholinesterase of bovine erythrocytes
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 298.82, ALogP 4.86, HBA 2, HBD 1, PSA 38.91, QED 0.76
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCC3CCCO3)cc2C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)cc1
InChIKey: DFJPPDOTRUJQBY-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of dihydroorotate dehydrogenase (DHODase) of Helicobacter pylori
Measurement: Ki = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 517.59, ALogP 3.28, HBA 7, HBD 2, PSA 114.79, QED 0.47
Compound (SMILES): CCC1=CC2Cc3nc4cccc(Cl)c4c(N)c3C(C1)C2
InChIKey: CCZAEYNRTVFBFH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Compound was evaluated for the inhibition of acetylcholinesterase of bovine erythrocytes
Measurement: IC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 298.82, ALogP 4.86, HBA 2, HBD 1, PSA 38.91, QED 0.76
Compound (SMILES): C[C@H](CS[C@@H](CCc1ccccc1C(C)(C)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)C(=O)O
InChIKey: BRMJNEYUMHYBOP-OKGRURTHSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibitory activity against binding of [3H]LTD4 to Cysteinyl leukotriene D4 receptor in guinea pig lung membranes
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 560.16, ALogP 8.41, HBA 4, HBD 2, PSA 70.42, QED 0.19
Compound (SMILES): CC(=O)NCCCOc1ccc(C(=O)N2CCC(N3C(=O)NCc4ccccc43)CC2)cc1
InChIKey: ARYCLQZCSNCCEN-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Binding affinity was evaluated by measuring the displacement of [3H]-OT (oxytocin) from specific binding sites in uterine tissue obtained from rats
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 450.54, ALogP 2.93, HBA 4, HBD 2, PSA 90.98, QED 0.63
Compound (SMILES): CC(=O)N1CCC(Oc2ccc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)cc2)CC1
InChIKey: UQJLIMBRSSQCGI-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Binding affinity was evaluated by measuring the displacement of [3H]-OT (oxytocin) from specific binding sites in uterine tissue obtained from rats
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 477.56, ALogP 3.84, HBA 5, HBD 0, PSA 79.39, QED 0.67
Compound (SMILES): COC(=O)N[C@H]1Cc2ccc(NC(=O)c3cc(C)ccc3-c3ccc(C(F)(F)F)cc3)cc2C1
InChIKey: ZPLGGQUGKMCWQW-NRFANRHFSA-N
Target: Apolipoprotein B-100 (SINGLE PROTEIN), Homo sapiens
UniProt: P04114
Assay: Inhibition of apolipoprotein B (apoB) secreted by human hepatoma cells (Hep G2) at 100 nM
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 468.48, ALogP 5.76, HBA 3, HBD 2, PSA 67.43, QED 0.51
Compound (SMILES): Clc1ccc(N2CCN(Cc3cn(-c4ccccc4)c(-c4ccccc4)n3)CC2)cc1
InChIKey: VVXPDQWPTOGEHG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity for Dopamine D2 receptor of rat using [3H]YM-09151 as radioligand
Measurement: IC50 = 91.8 nM (pChEMBL 7.039999961853027)
Descriptors: MW 428.97, ALogP 5.51, HBA 4, HBD 0, PSA 24.3, QED 0.42
Compound (SMILES): Clc1ccccc1N1CCN(Cc2cn(-c3ccccc3)c(-c3ccccc3)n2)CC1
InChIKey: ZOCYJFUKHOSYAG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity for Dopamine D2 receptor of rat using [3H]YM-09151 as radioligand
Measurement: IC50 = 295.5 nM (pChEMBL 6.53000020980835)
Descriptors: MW 428.97, ALogP 5.51, HBA 4, HBD 0, PSA 24.3, QED 0.42
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: KLRCCGMUXUEWGH-YOUGEYMXSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonism of human GnHR receptor, determined in a reporter gene assay in HEK293 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1624.31
Compound (SMILES): CCOC(=O)c1ccccc1CC[C@H](SC[C@@H](C)C(=O)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: BNXUHPAPHBXDAG-OKGRURTHSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibitory activity against binding of [3H]LTD4 to Cysteinyl leukotriene D4 receptor in guinea pig lung membranes
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 574.14, ALogP 8.36, HBA 5, HBD 1, PSA 76.49, QED 0.17
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(N)c3C(C1)C2
InChIKey: UKCBMHDZLYYTMI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins by Ellman method
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 284.79, ALogP 4.47, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@H]12
InChIKey: NGGJIUOECIKQHE-MDNUFGMLSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity by competitive inhibition of the radioligand [3H]pCCK-8 at Cholecystokinin type A receptor from rat pancreas
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 459.55, ALogP 2.54, HBA 4, HBD 3, PSA 111.53, QED 0.53
Compound (SMILES): FC(F)(F)c1cc(COCC2(c3ccccc3)CCN(Cc3nc[nH]n3)CC2)cc(C(F)(F)F)c1
InChIKey: BLCJVLIDZWMARY-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at human tachykinin receptor 1 by measuring its ability to displace [125I]-labeled substance P from the cloned receptor expressed in CHO cells.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 498.47, ALogP 5.59, HBA 4, HBD 1, PSA 54.04, QED 0.43
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3ccc(Br)cc3o2)c(=O)c2ccccc12
InChIKey: IIGDWVXQQDCNLX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 414.21, ALogP 2.98, HBA 6, HBD 1, PSA 98.22, QED 0.55
Compound (SMILES): O=C(CCCCCNC(=O)c1ccc(-c2ccccc2)cc1)NO
InChIKey: XMTHYZUOJBKOQM-UHFFFAOYSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibition of maize Histone deacetylase 2 (HD-2) activity
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 326.4, ALogP 3.15, HBA 3, HBD 3, PSA 78.43, QED 0.4
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)OCC)C1C=C(c1ccccc1)c1ccccc1
InChIKey: ITJGAWPNXLMVFX-CCFHIKDMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat cerebral cortex membrane by radioligand binding assay using [3H](R)-PIA.
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 493.6, ALogP 6.99, HBA 5, HBD 1, PSA 68.12, QED 0.27
Compound (SMILES): CC(=O)Nc1ccc(C[C@@H](NC(=O)[C@H](Cc2ccc(NC(=O)[C@@H]3CC(=O)NC(=O)N3)cc2)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: MMXAJEGKYNWBDV-XYSNQRAHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonism of human GnHR receptor, determined in a reporter gene assay in HEK293 cells
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 1645.33