lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1[nH]c2ccccc2cc1O
InChIKey: BERPCVULMUPOER-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in sf9 insect cells assessed as degradation of D-serine by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 161.16, ALogP 1.23, HBA 2, HBD 2, PSA 53.09, QED 0.61
Compound (SMILES): c1ccc2c(c1)CCC2NCC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: OPCBJKMFFMUBPI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 454.62, ALogP 4.67, HBA 5, HBD 2, PSA 61.77, QED 0.41
Compound (SMILES): C[C@@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)C(=O)Nc1ccccc1
InChIKey: RZPCRDAETGUIHA-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity at human cloned 5-hydroxytryptamine 1D receptor stably expressed in CHO cells by [3H]5-HT displacement.
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 471.61, ALogP 3.76, HBA 6, HBD 3, PSA 90.87, QED 0.35
Compound (SMILES): N#C[C@@H]1CCCCN1C(=O)C(N)CCN
InChIKey: QDTZVUPUBDCGCD-IENPIDJESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity of compound against Dipeptidylpeptidase II (DPP II)
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 210.28, ALogP -0.43, HBA 4, HBD 2, PSA 96.14, QED 0.66
Compound (SMILES): O=C(O)C[C@H](NC(=O)c1cnc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)cn1)C(=O)CSCc1ccccc1Cl
InChIKey: QGUFFLIQTMLQTG-IBGZPJMESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against Caspase-3
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 623.07, ALogP 2.09, HBA 10, HBD 5, PSA 212.95, QED 0.17
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)c(CO)c2)cc1
InChIKey: GVPMWHQIUGWDCS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human Prostaglandin G/H synthase 2 expressed in sf-9 cells infected with baculovirus
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 426.42, ALogP 3.46, HBA 6, HBD 1, PSA 81.42, QED 0.68
Compound (SMILES): CN(CCOc1ccc(CC(Nc2cccc3c2C(=O)c2ccccc2-3)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: BLPWXBLCQDLFEG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding to peroxisome proliferator activated receptor gamma (PPAR gamma) using [3H]-BRL 49653 as radioligand in scintillation proximity assay (SPA)
Measurement: Ki = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 533.58, ALogP 5.66, HBA 7, HBD 2, PSA 104.9, QED 0.23
Compound (SMILES): COc1ccc(CCC(N[C@@H](Cc2ccc3c(c2)oc2ccccc23)C(=O)O)P(=O)(O)O)c(OC)c1OC
InChIKey: WXWIQYRTNUWHLL-QHELBMECSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In Vitro inhibition of recombinant human endothelin converting enzyme-1
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 543.51, ALogP 4.33, HBA 7, HBD 4, PSA 147.69, QED 0.19
Compound (SMILES): CN1C2CCC1CC(OC(=O)c1cccc3[nH]cnc13)C2
InChIKey: HANQCEUNTSKHKR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: In vitro affinity at serotonergic 5-hydroxytryptamine 4 receptor by radioligand binding assay using [3H]GR-113808 in rat striatum membranes.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 285.35, ALogP 2.34, HBA 4, HBD 1, PSA 58.22, QED 0.86
Compound (SMILES): CC(C(=O)O)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc(C(=O)O)c1
InChIKey: VYFDHYUKIJHGEW-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 408.39, ALogP 1.96, HBA 6, HBD 2, PSA 155.12, QED 0.5
Compound (SMILES): CC(C(=O)O)N(Cc1ccc([N+](=O)[O-])cc1)C(=O)NS(=O)(=O)c1ccc(F)cc1
InChIKey: NLRNTDCFSNNBFP-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 425.39, ALogP 2.11, HBA 6, HBD 2, PSA 146.92, QED 0.51
Compound (SMILES): CC(C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: JDTFJZLQFITSFR-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 424.39, ALogP 1.59, HBA 8, HBD 2, PSA 172.99, QED 0.36
Compound (SMILES): CC(C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: MXKRWMBZSAHKRV-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 424.39, ALogP 1.59, HBA 8, HBD 2, PSA 172.99, QED 0.36
Compound (SMILES): CC(C(=O)O)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc(NC(=O)OC(C)(C)C)c1
InChIKey: KFJJSWFIVMIKOX-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 479.51, ALogP 3.61, HBA 7, HBD 2, PSA 156.15, QED 0.43
Compound (SMILES): Fc1ccc(CCN2CCC3(CCc4ccccc4O3)CC2)c(F)c1
InChIKey: HMDHSUIMQILHRP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for displacement of [3H]ketanserin to human 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 343.42, ALogP 4.37, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CC(C(=O)O)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(I)cc1
InChIKey: VQMDPCSBGFAJGS-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 490.27, ALogP 2.86, HBA 5, HBD 1, PSA 117.82, QED 0.36
Compound (SMILES): C[C@H]1CCC[C@@H](CN2CCCC2)N1C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: WUQKVKRTLLTZNV-HOCLYGCPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Opioid receptor kappa agonist potency was determined in vitro using rabbit vas deferens(LVD) preparation
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 369.34, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCC[C@H](O)[C@H]1CN1CCCC1
InChIKey: PMJJKBYEMSFUBW-SJORKVTESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Opioid receptor kappa agonist potency was determined in vitro using rabbit vas deferens(LVD) preparation
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 371.31, ALogP 2.98, HBA 3, HBD 1, PSA 43.78, QED 0.89
Compound (SMILES): C/N=C(\NCc1ccc(Cl)nc1)N[N+](=O)[O-]
InChIKey: SWHRDLPFZQFSLS-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha8 subunit (SINGLE PROTEIN), Periplaneta americana
UniProt: H6TY12
Assay: Agonist activity at Periplaneta americana (American cockroach) nAChR in terminal abdominal ganglion assessed as assessed as inward current by tight-seal whole cell patch clamp method
Measurement: EC50 = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 243.65, ALogP 0.59, HBA 4, HBD 2, PSA 92.45, QED 0.27
Compound (SMILES): O=C(Oc1cccc(CN2C(=O)N(Cc3cccc(OC(=O)c4ccccc4)c3)[C@H]([C@@H](F)Cc3ccccc3)[C@H]2[C@@H](F)Cc2ccccc2)c1)c1ccccc1
InChIKey: QEEUAJWVKRIMBK-IYTFMMMVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-protease
Measurement: Ki = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 750.84, ALogP 9.46, HBA 5, HBD 0, PSA 76.15, QED 0.08
Compound (SMILES): COC(=O)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)OC)c3)[C@H](CCc3ccccc3)[C@H]2[C@@H](Br)Cc2ccccc2)c1
InChIKey: VIEUPBQGEFDASI-LBFZIJHGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-protease
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 669.62, ALogP 7.07, HBA 5, HBD 0, PSA 76.15, QED 0.12
Compound (SMILES): CC(NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccc(F)cc1
InChIKey: WPIPAMGQNVWVQW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity at human cloned 5-hydroxytryptamine 1D receptor stably expressed in CHO cells by [3H]5-HT displacement.
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 446.57, ALogP 4.64, HBA 5, HBD 2, PSA 61.77, QED 0.41
Compound (SMILES): COc1ccc(-n2cnnn2)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIKey: DZYPLFAASKBQBS-ICSRJNTNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity to Tachykinin receptor 1 stably expressed in chinese hamster ovary (CHO) cells
Measurement: Ki = 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 364.45, ALogP 2.25, HBA 7, HBD 2, PSA 76.89, QED 0.7
Compound (SMILES): COc1cc(CCC(N[C@@H](Cc2ccc3c(c2)oc2ccccc23)C(=O)O)P(=O)(O)O)cc(OC)c1OC
InChIKey: SYDMWNRMRDIRAZ-JINQPTGOSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In Vitro inhibition of recombinant human endothelin converting enzyme-1
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 543.51, ALogP 4.33, HBA 7, HBD 4, PSA 147.69, QED 0.19
Compound (SMILES): C[C@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1
InChIKey: UUCPSPVEDZDFNM-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity at human cloned 5-hydroxytryptamine 1D receptor stably expressed in CHO cells by [3H]5-HT displacement.
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 428.58, ALogP 4.5, HBA 5, HBD 2, PSA 61.77, QED 0.43
Compound (SMILES): CC#CCN(C)C1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: VTUQYCVMUHHIIX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity at human cloned 5-hydroxytryptamine 1D receptor stably expressed in CHO cells by [3H]5-HT displacement.
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 390.54, ALogP 3.1, HBA 5, HBD 1, PSA 52.98, QED 0.63
Compound (SMILES): N#CC1CCCCN1C(=O)C(N)CCCCN
InChIKey: RVIRSPCRFRPYII-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity of compound against Dipeptidylpeptidase II (DPP II)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 238.33, ALogP 0.35, HBA 4, HBD 2, PSA 96.14, QED 0.68
Compound (SMILES): CN(CCOc1ccc(CC(Oc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: NJSAQDDOJLEAJS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding to peroxisome proliferator activated receptor gamma (PPAR gamma) using [3H]-BRL 49653 as radioligand in scintillation proximity assay (SPA)
Measurement: Ki = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 536.58, ALogP 5.65, HBA 7, HBD 1, PSA 102.1, QED 0.2
Compound (SMILES): CN(CCOc1ccc(CC(Nc2ccccc2S(=O)(=O)c2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: MRFJHLGKGUJDAA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding to peroxisome proliferator activated receptor gamma (PPAR gamma) using [3H]-BRL 49653 as radioligand in scintillation proximity assay (SPA)
Measurement: Ki = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 571.66, ALogP 5.28, HBA 8, HBD 2, PSA 121.97, QED 0.21
Compound (SMILES): O=C(NC1CN2CCC1CC2)c1cc(Br)cc2nc[nH]c12
InChIKey: QPXFEYWQPIKKED-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: In vitro affinity at serotonergic 5-hydroxytryptamine 4 receptor by radioligand binding assay using [3H]GR-113808 in rat striatum membranes.
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 349.23, ALogP 2.15, HBA 3, HBD 2, PSA 61.02, QED 0.87
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: FWZBFKOYSRKDMG-PMACEKPBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at Opioid receptor delta 1 from rat brain synaptosomal preparations by [3H]N,N-(Me)2-Dmt-Tic-OH displacement.
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 381.48, ALogP 1.58, HBA 4, HBD 3, PSA 95.66, QED 0.75
Compound (SMILES): O=C(NC1CCN(Cc2ccoc2)CC1)C(O)(c1ccccc1)C1CCCC1
InChIKey: YKIZAJAMUKDIOU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M3 expressed in CHO cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 382.5, ALogP 3.44, HBA 4, HBD 2, PSA 65.71, QED 0.8
Compound (SMILES): O=C(O)C(Cc1ccccc1)NC(=O)[C@H](Cc1ccc2c(c1)oc1ccccc12)NCP(=O)(O)O
InChIKey: HGHPDYKGLTVDPS-BGERDNNASA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In Vitro inhibition of recombinant human endothelin converting enzyme-1
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 496.46, ALogP 3.03, HBA 5, HBD 5, PSA 149.1, QED 0.21
Compound (SMILES): CC(C(=O)O)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(NC(=O)OC(C)(C)C)cc1
InChIKey: XIPXZMKXGPYUPV-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 479.51, ALogP 3.61, HBA 7, HBD 2, PSA 156.15, QED 0.43
Compound (SMILES): Nc1cccc2nc3ccccc3cc12
InChIKey: LOMMDWBTANPFEJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 194.24, ALogP 2.97, HBA 2, HBD 1, PSA 38.91, QED 0.44
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCC[C@@H](O)[C@H]1CN1CCCC1
InChIKey: PMJJKBYEMSFUBW-IAGOWNOFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Opioid receptor kappa agonist potency was determined in vitro using rabbit vas deferens(LVD) preparation
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 371.31, ALogP 2.98, HBA 3, HBD 1, PSA 43.78, QED 0.89
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)NC(=O)[C@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: IQUGXBNZGZORQN-NVKGDRMBSA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03405
Assay: Inhibitory activity against human Urokinase plasminogen activator receptor (uPAR) was determined
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1154.3
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](N)CSSC[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)NC(=O)[C@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: YIMKPVUGXTWNKU-PQISPPOQSA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03405
Assay: Inhibitory activity against human Urokinase plasminogen activator receptor (uPAR) was determined
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1113.24
Compound (SMILES): CN(CCOc1ccc(CC(Nc2ccccc2C(O)c2ccccc2)C(=O)O)cc1)c1ccccn1
InChIKey: YQQOGGKMMZWNAV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activation of peroxisome proliferator activated receptor gamma measured by induction of 50% of maximum alkaline phosphatase activity, transfection assay in CV-1 cells
Measurement: EC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 497.6, ALogP 4.79, HBA 6, HBD 3, PSA 94.92, QED 0.26
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCCCC1CN1CC=CC1
InChIKey: MKUSUAHBXSHVJF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Opioid receptor kappa 1 agonist potency in vitro using rabbit vas deferens(LVD) preparation
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 353.29, ALogP 3.79, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): COc1ccc(-n2ncnn2)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIKey: ASUKIWYLLAJHAW-ICSRJNTNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity to Tachykinin receptor 1 stably expressed in chinese hamster ovary (CHO) cells
Measurement: Ki = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 364.45, ALogP 2.25, HBA 7, HBD 2, PSA 76.89, QED 0.7
Compound (SMILES): C=C1CCN(CC2CCCCN2C(=O)Cc2ccc(Cl)c(Cl)c2)CC1
InChIKey: XOTAHPXSQYXPAO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Opioid receptor kappa 1 agonist potency in vitro using rabbit vas deferens(LVD) preparation
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 381.35, ALogP 4.57, HBA 2, HBD 0, PSA 23.55, QED 0.71
Compound (SMILES): O=C(CCc1ccccc1)c1ccccc1OCC(O)CNc1ccccc1
InChIKey: YHTIQUARFRYUQD-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 6467 nM (pChEMBL 5.190000057220459)
Descriptors: MW 375.47, ALogP 4.35, HBA 4, HBD 2, PSA 58.56, QED 0.52
Compound (SMILES): CN1C2CCC1CC(NC(=O)c1cccc3[nH]cnc13)C2
InChIKey: CUGYVBTWCOQFBN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: In vitro affinity at serotonergic 5-hydroxytryptamine 4 receptor by radioligand binding assay using [3H]GR-113808 in rat striatum membranes.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 284.36, ALogP 1.92, HBA 3, HBD 2, PSA 61.02, QED 0.89
Compound (SMILES): CCC1CCN(C)C[C@@H]1NC(=O)c1cccc2[nH]cnc12
InChIKey: NTBPQBWGMLLHGI-IAXJKZSUSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: In vitro affinity at serotonergic 5-hydroxytryptamine 4 receptor by radioligand binding assay using [3H]GR-113808 in rat striatum membranes.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 286.38, ALogP 2.02, HBA 3, HBD 2, PSA 61.02, QED 0.91
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)O)N1CCCC1
InChIKey: DTBURECEBZHZNU-GOTSBHOMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at Opioid receptor delta 1 from rat brain synaptosomal preparations by [3H]N,N-(Me)2-Dmt-Tic-OH displacement.
Measurement: Ki = 1.62 nM (pChEMBL 8.789999961853027)
Descriptors: MW 422.53, ALogP 3.05, HBA 4, HBD 2, PSA 81.08, QED 0.77
Compound (SMILES): O=C(NC1CCN(CC2CCCCC2)CC1)C(O)(c1ccccc1)C1CCCC1
InChIKey: OSKBHMKTWRTXFP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M3 expressed in CHO cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 398.59, ALogP 4.23, HBA 3, HBD 2, PSA 52.57, QED 0.75
Compound (SMILES): O=C(NC1CCN(CC2CCCC2)CC1)C(O)(c1ccccc1)C1CCCC1
InChIKey: VWOTVFVXQHGUGN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M3 expressed in CHO cells
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 384.56, ALogP 3.84, HBA 3, HBD 2, PSA 52.57, QED 0.78
Compound (SMILES): CCC[C@H]1CCC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C(=O)N1[C@@H](CC)C(=O)O
InChIKey: YTMSLEKTZMJBSV-VJANTYMQSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of purified rat kidney Neutral endopeptidase.
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 420.58, ALogP 3.06, HBA 4, HBD 3, PSA 86.71, QED 0.54
Compound (SMILES): Cn1cc[n+](COCC2CCCc3ccccc32)c1/C=N/O.[Cl-]
InChIKey: YHZSVUKFNYMMNS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Concentration required to inhibit 50% of acetylcholinesterase (AChE) in human erythrocyte(RBC).
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 300.38, ALogP 2.21, HBA 4, HBD 1, PSA 50.63, QED 0.4
Compound (SMILES): CC(C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(F)cc1
InChIKey: AONQNXCCSWHGCB-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 397.38, ALogP 1.82, HBA 6, HBD 2, PSA 129.85, QED 0.42
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N(Cc2ccc([N+](=O)[O-])cc2)C(C)C(=O)O)cc1
InChIKey: BFURYFRHUFCRAI-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 421.43, ALogP 2.22, HBA 6, HBD 2, PSA 146.92, QED 0.49
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)nc1
InChIKey: BZEURKGKCWHMON-LBPRGKRZSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against of Caspase-1
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 451.41, ALogP -0.26, HBA 8, HBD 5, PSA 200.06, QED 0.3
Compound (SMILES): CN(Cc1ccco1)C1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: RDALYWMMMJWHCL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 418.55, ALogP 3.87, HBA 6, HBD 1, PSA 66.12, QED 0.47
Compound (SMILES): C=CCCCCN1CC[C@]2(C)c3cc(O)ccc3CC1C2C
InChIKey: MAYXDSGSHFBWRT-OAAAQFAESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Ki value determined against Opioid receptor mu 1 using [3H]DAMGO at the Kd concentration 0.57 nM
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 299.46, ALogP 4.27, HBA 2, HBD 1, PSA 23.47, QED 0.65
Compound (SMILES): NCCc1ccc(C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)C2)cc1
InChIKey: KOURPRNCLQXUJV-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Concentration required to inhibit adenosine diphosphate (ADP) induced aggregation of human platelets by 50% in vitro.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 362.39, ALogP -1.33, HBA 5, HBD 3, PSA 133.04, QED 0.55
Compound (SMILES): N=C(N)c1ccc(C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CC(N)=O)cc1
InChIKey: IMITZVDOIBEPNT-LBPRGKRZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Concentration required to inhibit adenosine diphosphate (ADP) induced aggregation of human platelets by 50% in vitro.
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 418.41, ALogP -2.3, HBA 6, HBD 5, PSA 199.98, QED 0.23
Compound (SMILES): N#C/C=C1/CCN(CC2CCCCN2C(=O)Cc2ccc(Cl)c(Cl)c2)C1
InChIKey: WKJMMBKITNREGG-UUASQNMZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Opioid receptor kappa 1 agonist potency in vitro using rabbit vas deferens(LVD) preparation
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 392.33, ALogP 4.07, HBA 3, HBD 0, PSA 47.34, QED 0.73
Compound (SMILES): C=CCN1C(=O)N(CC=C)[C@H]([C@@H](F)Cc2ccccc2)[C@H]1[C@@H](F)Cc1ccccc1
InChIKey: FMYWCUIVCBKGPB-CJRSTVEYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-protease
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 410.51, ALogP 4.99, HBA 1, HBD 0, PSA 23.55, QED 0.51
Compound (SMILES): Oc1ccc(C2=CCN(C[C@@H]3CCC=C(c4ccccc4)C3)CC2)cc1
InChIKey: RIRRORJZVJGNAL-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2L evaluated using [3H]spiperone
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 345.49, ALogP 5.37, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): CC(C(=O)O)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cc(Cl)cc(Cl)c1O
InChIKey: HLKWLOAKMKBIRN-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 449.27, ALogP 3.27, HBA 6, HBD 2, PSA 138.05, QED 0.49
Compound (SMILES): O=C(CCc1ccccc1)c1ccccc1OCC(O)CN1CCN(c2ccccc2)CC1
InChIKey: YTIVERZTNMKBOY-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 444.58, ALogP 4.06, HBA 5, HBD 1, PSA 53.01, QED 0.48
Compound (SMILES): N=C(N)Nc1ccc(C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CC(=O)O)cc1
InChIKey: GOOSIPBDYWAAEG-LBPRGKRZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Concentration required to inhibit adenosine diphosphate (ADP) induced aggregation of human platelets by 50% in vitro.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 434.41, ALogP -1.68, HBA 6, HBD 6, PSA 206.22, QED 0.2
Compound (SMILES): O=C(NC1CCN(Cc2ccccn2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1
InChIKey: MTBIBWFHYCAYTO-DVECYGJZSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M3 expressed in CHO cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 429.51, ALogP 3.49, HBA 4, HBD 2, PSA 65.46, QED 0.74
Compound (SMILES): Cc1cc(O)cc(C)c1CC(CN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIKey: HVZIFQGIVOWFPA-OZBJMMHXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at Opioid receptor delta 1 from rat brain synaptosomal preparations by [3H]N,N-(Me)2-Dmt-Tic-OH displacement.
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 382.46, ALogP 2.16, HBA 4, HBD 3, PSA 103.86, QED 0.74
Compound (SMILES): CCC[C@H]1CCC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C(=O)N1[C@@H](C)C(=O)O
InChIKey: RFJYTIBPBPKSAN-DKIMLUQUSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of purified rat kidney Neutral endopeptidase.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 406.55, ALogP 2.67, HBA 4, HBD 3, PSA 86.71, QED 0.58
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC#Cc1ccc(F)cc1F)NCP(=O)(O)O)C(=O)N[C@@H](C)C(=O)O
InChIKey: YMFLUOCULVUGIG-KKXDTOCCSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory activity was assessed on CHO cells expressing recombinant human Endothelin-converting enzyme 1 (ECE-1).
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 503.44, ALogP 0.92, HBA 5, HBD 6, PSA 165.06, QED 0.19
Compound (SMILES): CC(C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)Cc1ccccc1
InChIKey: PQFRMMZFRCQPGC-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 393.42, ALogP 1.82, HBA 6, HBD 2, PSA 129.85, QED 0.4
Compound (SMILES): O=C(CS)NC1(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCCC1
InChIKey: OINOHOYCVFLBNS-ZDUSSCGKSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Evaluation of in vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 366.44, ALogP 0.86, HBA 5, HBD 5, PSA 115.73, QED 0.46
Compound (SMILES): CN(Cc1ccoc1)C1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: YAATWOPTMOLWLQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 418.55, ALogP 3.87, HBA 6, HBD 1, PSA 66.12, QED 0.47
Compound (SMILES): Clc1ccc([C@@H]2C[C@H](NCc3ccccc3)c3ccccc32)cc1Cl
InChIKey: FVVRXOHRSYEMTM-UGKGYDQZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity against cloned human dopamine transporter using 40-80 pM [125I]RTI.
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 368.31, ALogP 6.36, HBA 1, HBD 1, PSA 12.03, QED 0.56
Compound (SMILES): CC(=O)Nc1ccc(CCN(C)C2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: AYAPTOSOXFKYOK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 499.66, ALogP 4.28, HBA 6, HBD 2, PSA 82.08, QED 0.34
Compound (SMILES): CN(C(=O)Nc1ccccc1)C1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: DFAFGKSNYKCGTB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 457.58, ALogP 4.31, HBA 5, HBD 2, PSA 82.08, QED 0.43
Compound (SMILES): C=CCCCN1CC[C@]2(C)c3cc(O)ccc3CC1C2C
InChIKey: VSYYZPACPYZMFH-FPCQFERPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Ki value determined against Opioid receptor kappa 1 using [3H]U69, 593 at the Kd concentration 0.95 nM
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 285.43, ALogP 3.88, HBA 2, HBD 1, PSA 23.47, QED 0.67
Compound (SMILES): C=CCCN1CC[C@]2(C)c3cc(O)ccc3CC1C2C
InChIKey: CJSCRZQGMXCHFS-SYGMWZTRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Ki value determined against Sigma opioid receptor type 1 using [(+)-[3H]pentazocine at the Kd concentration 2 nM. 
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 271.4, ALogP 3.49, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): C=CCN1CC[C@]2(C)c3cc(O)ccc3CC1C2C
InChIKey: LGQCVMYAEFTEFN-SEFLRBGSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Ki value determined against Sigma opioid receptor type 1 using [(+)-[3H]pentazocine at the Kd concentration 2 nM. 
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 257.38, ALogP 3.1, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): O=C1N(CC2CC2)[C@H]([C@@H](F)Cc2ccccc2)[C@@H]([C@@H](F)Cc2ccccc2)N1CC1CC1
InChIKey: UIGBGHYUIMACIZ-QEGGNFSNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-protease
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 438.56, ALogP 5.44, HBA 1, HBD 0, PSA 23.55, QED 0.48
Compound (SMILES): N=C(N)c1ccc(C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)C2)cc1
InChIKey: JFXCXKARPDXSFP-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Concentration required to inhibit adenosine diphosphate (ADP) induced aggregation of human platelets by 50% in vitro.
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 361.36, ALogP -1.54, HBA 5, HBD 4, PSA 156.89, QED 0.36
Compound (SMILES): CC(=O)Nc1ccc([C@@H](C)NCC2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: MKWFGBIRLNBEPK-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 499.66, ALogP 4.7, HBA 6, HBD 3, PSA 90.87, QED 0.29
Compound (SMILES): C[C@H](NCC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1
InChIKey: XHZKWSOQRLGCRE-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 442.61, ALogP 4.74, HBA 5, HBD 2, PSA 61.77, QED 0.39
Compound (SMILES): C[C@@H](NCC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1
InChIKey: XHZKWSOQRLGCRE-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 442.61, ALogP 4.74, HBA 5, HBD 2, PSA 61.77, QED 0.39
Compound (SMILES): N=C(N)c1ccc(CC(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CC(=O)O)cc1
InChIKey: KMXIJCGQJFYWTC-ZDUSSCGKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Concentration required to inhibit adenosine diphosphate (ADP) induced aggregation of human platelets by 50% in vitro.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 433.42, ALogP -1.77, HBA 6, HBD 5, PSA 194.19, QED 0.22
Compound (SMILES): CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccsc2)C(=O)O)CCCC1
InChIKey: TUWQAGCMBHOIOC-KBPBESRZSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Evaluation of in vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 398.55, ALogP 2.24, HBA 5, HBD 4, PSA 95.5, QED 0.51
Compound (SMILES): COc1cccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)c1
InChIKey: WHFTUKDGFGFLCG-RLWLMLJZSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M3 expressed in CHO cells
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 458.55, ALogP 4.1, HBA 4, HBD 2, PSA 61.8, QED 0.66
Compound (SMILES): CCC(OC[n+]1ccn(C)c1/C=N/O)C(C)(C)C.[Cl-]
InChIKey: QWMBSXDIPFJRHD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Concentration required to inhibit 50% of acetylcholinesterase (AChE) in human erythrocyte(RBC).
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 254.35, ALogP 1.92, HBA 4, HBD 1, PSA 50.63, QED 0.38
Compound (SMILES): CC(C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1
InChIKey: AICRATAGFKFORA-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 379.39, ALogP 1.68, HBA 6, HBD 2, PSA 129.85, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccccc2)cc1CO
InChIKey: YWWQYMDBKBDPFA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human Prostaglandin G/H synthase 2 expressed in sf-9 cells infected with baculovirus
Measurement: IC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 397.38, ALogP 2.7, HBA 5, HBD 2, PSA 98.21, QED 0.71
Compound (SMILES): O=C(O)C[C@H](NC(=O)c1cc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)on1)C(=O)CSCc1ccccc1Cl
InChIKey: WMIODZZRGICKHN-SFHVURJKSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against Caspase-3
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 612.04, ALogP 2.29, HBA 10, HBD 5, PSA 213.2, QED 0.18
Compound (SMILES): CC(C)(C)N[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: IAXQDXIYZZJWKO-YJBOKZPZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity against cloned human dopamine transporter using 40-80 pM [125I]RTI.
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 334.29, ALogP 5.96, HBA 1, HBD 1, PSA 12.03, QED 0.71
Compound (SMILES): O=C(CCc1ccccc1)c1cc(OCc2ccccc2)ccc1OCC(O)CN1CCCCC1
InChIKey: YRJZDYAKHCFJLP-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 473.61, ALogP 5.31, HBA 5, HBD 1, PSA 59, QED 0.36
Compound (SMILES): CCOC(=O)C(Oc1ccc2c(c1)CN(C(=N)N)CC2)c1ccc(OC2CCN(C(=N)CC)CC2)cc1
InChIKey: ZYGUBTLYWPNVMP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: The inhibition constant against human Coagulation factor X
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 507.64, ALogP 3.85, HBA 6, HBD 3, PSA 124.96, QED 0.28
Compound (SMILES): CN(C1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)S(=O)(=O)c1ccccc1
InChIKey: IFTFRKXQTPMNTF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 478.62, ALogP 3.47, HBA 6, HBD 1, PSA 87.12, QED 0.42
Compound (SMILES): CC(C(=O)O)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: CLTMQJVHEPMOKF-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 432.38, ALogP 3.28, HBA 5, HBD 1, PSA 117.82, QED 0.53
Compound (SMILES): CC(C(=O)O)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: WYMWPMLXUNGNTA-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 454.33, ALogP 2.95, HBA 5, HBD 1, PSA 117.82, QED 0.23
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N(Cc2ccc([N+](=O)[O-])cc2)C(C)C(=O)O)c(C)c1
InChIKey: JKBBSMUMHOCBPS-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 406.46, ALogP 3.18, HBA 5, HBD 1, PSA 117.82, QED 0.56
Compound (SMILES): CC(C(=O)O)N(Cc1ccc([N+](=O)[O-])cc1)Sc1ccccc1[N+](=O)[O-]
InChIKey: OTQQKFQMJVNRCS-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 377.38, ALogP 3.49, HBA 7, HBD 1, PSA 126.82, QED 0.42
Compound (SMILES): CC(=O)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C(F)(F)C(F)(F)F)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
InChIKey: VHZPUDNSVGRVMB-RXDLHWJPSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro antagonist potency in transactivation assay in CV-1 cells expressing androgen receptor
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 508.53, ALogP 6.72, HBA 3, HBD 1, PSA 54.37, QED 0.36
Compound (SMILES): CN(CCOc1ccc(CC(Sc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: OSBXMUFWXZFKJS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding to peroxisome proliferator activated receptor gamma (PPAR gamma) using [3H]-BRL 49653 as radioligand in scintillation proximity assay (SPA)
Measurement: Ki = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 552.65, ALogP 6.36, HBA 7, HBD 1, PSA 92.87, QED 0.14
Compound (SMILES): N=C(N)c1cccc(C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CC(=O)O)c1
InChIKey: ZJRKQANDHQNFRT-LBPRGKRZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Concentration required to inhibit adenosine diphosphate (ADP) induced aggregation of human platelets by 50% in vitro.
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 419.39, ALogP -1.7, HBA 6, HBD 5, PSA 194.19, QED 0.24
Compound (SMILES): Cc1cccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)c1
InChIKey: ZHLYDKYZZGUNHA-GJZUVCINSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Ability to inhibit binding of [3H]NMS was determined by receptor binding assay using membranes from chinese hamster ovary (CHO) cells expressing cloned Muscarinic acetylcholine receptor M3
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 442.55, ALogP 4.4, HBA 3, HBD 2, PSA 52.57, QED 0.7
Compound (SMILES): CC(C(=O)O)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)Cc1ccccc1
InChIKey: GMJPFGNKYXIGQC-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 378.41, ALogP 2.4, HBA 5, HBD 1, PSA 117.82, QED 0.56
Compound (SMILES): CC(C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)N(C)C
InChIKey: FUHTWHLIXBTGGU-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 346.37, ALogP 0.1, HBA 6, HBD 2, PSA 133.09, QED 0.41
Compound (SMILES): Cc1ccc(S(=O)(=O)N(Cc2ccc([N+](=O)[O-])cc2)C(C)C(=O)O)cc1
InChIKey: DFICDCGHYWPZIS-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 378.41, ALogP 2.57, HBA 5, HBD 1, PSA 117.82, QED 0.58
Compound (SMILES): CCCCCCOc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2
InChIKey: BCLMUIMQCLRLNV-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity to retinoic acid receptor alpha using [3H]CD 367 as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 482.66, ALogP 8.63, HBA 2, HBD 1, PSA 46.53, QED 0.31
Compound (SMILES): COc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2
InChIKey: LZCDAPDGXCYOEH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 412.53, ALogP 6.68, HBA 2, HBD 1, PSA 46.53, QED 0.52
Compound (SMILES): CC1(c2cc(-c3ccc4cc(C(=O)O)ccc4c3)ccc2O)CCCCC1
InChIKey: YTIUQMMDBNOKFS-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity to retinoic acid receptor alpha using [3H]CD 367 as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 360.45, ALogP 6.13, HBA 2, HBD 2, PSA 57.53, QED 0.59
Compound (SMILES): CCN(C)[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: DDKXNVHSNBNSEK-MAUKXSAKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity against cloned human dopamine transporter using 40-80 pM [125I]RTI.
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 320.26, ALogP 5.52, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): CCN[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: FIGPOABEAKIBCL-WMLDXEAASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity against cloned human dopamine transporter using 40-80 pM [125I]RTI.
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 306.24, ALogP 5.18, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): CN(Cc1cccs1)C1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: BCMVUEDKNGBXFR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 434.61, ALogP 4.34, HBA 6, HBD 1, PSA 52.98, QED 0.45
Compound (SMILES): CN(Cc1ccsc1)C1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: RLXVWSMPJVSNFH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 434.61, ALogP 4.34, HBA 6, HBD 1, PSA 52.98, QED 0.45
Compound (SMILES): [N-]=[N+]=NC1CCN(C(=O)C(N)CCCCN)C1
InChIKey: SSCKJTXGMUKYBW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity of compound against Dipeptidylpeptidase II (DPP II)
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 240.31, ALogP 0.35, HBA 4, HBD 2, PSA 121.11, QED 0.3
Compound (SMILES): CCC(C)C(N)C(=O)N1CCC(N=[N+]=[N-])C1
InChIKey: HWTNFEAOISTJSS-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity of compound against Dipeptidylpeptidase II (DPP II)
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 225.3, ALogP 1.27, HBA 3, HBD 1, PSA 95.09, QED 0.44
Compound (SMILES): NCCCCC(N)C(=O)N1CCC(O)C1
InChIKey: PEJHUYTWYJXSMC-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity of compound against Dipeptidylpeptidase II (DPP II)
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 215.3, ALogP -0.96, HBA 4, HBD 3, PSA 92.58, QED 0.51
Compound (SMILES): CC(=O)Nc1ccc(C(=O)N(C)CC2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: FJPITHOUZFAITB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 513.65, ALogP 4.12, HBA 6, HBD 2, PSA 99.15, QED 0.35